GENERAL INFO
Title:
isoxaben_CONF16_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/293774
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C18H24N2O4
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1111.07425394
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3808
-0.3490
-5.6003
5.6240
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-158.0170
-127.6432
-146.6966
-5.8198
-5.5274
0.1077
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1111.07425394
Eh
Zero-point correction
0.398945
Eh
Thermal correction to Energy
0.423717
Eh
Thermal correction to Enthalpy
0.424661
Eh
Thermal correction to Gibbs Free Energy
0.342823
Eh
Sum of electronic and zero-point Energies
-1110.675308
Eh
Sum of electronic and thermal Energies
-1110.650537
Eh
Sum of electronic and thermal Enthalpies
-1110.649593
Eh
Sum of electronic and thermal Free Energies
-1110.731431
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.2308
22.5650
35.3198
38.4073
62.0183
65.8697
83.7055
89.6281
96.5774
115.1382
129.7410
133.2167
152.0641
181.5608
193.8169
200.8022
229.1259
234.1217
243.2174
256.5382
278.8658
286.4876
301.4819
310.8493
312.3043
338.8634
345.5336
370.8872
390.6099
395.3625
399.5720
464.5142
470.0706
493.6697
529.1077
534.6683
567.8821
585.2009
599.7301
628.7128
631.6441
673.6762
690.5632
734.0042
738.8972
753.7951
770.6961
787.9647
790.6810
797.7003
807.7297
847.2501
849.0037
870.6975
888.9531
900.8094
923.0600
971.8854
979.6073
1006.8910
1009.6881
1032.2798
1042.7434
1060.2136
1061.7339
1088.9927
1090.2910
1102.3776
1136.0006
1146.9557
1156.7837
1171.4498
1172.3792
1177.7028
1197.5208
1210.4568
1214.3785
1216.7799
1220.0840
1250.9020
1280.2795
1295.9433
1300.8547
1332.1681
1345.9843
1348.0733
1357.5313
1378.6344
1416.8125
1420.9134
1423.8786
1439.7756
1466.0612
1478.0351
1482.5335
1492.6020
1493.8706
1497.2147
1497.4228
1497.8672
1498.4827
1501.0104
1501.5171
1504.4667
1506.4591
1509.1008
1512.3516
1515.9682
1525.7991
1547.7991
1626.8298
1631.2636
1645.8170
1765.3503
3004.2249
3008.2643
3009.3901
3015.3518
3027.4474
3029.3240
3035.8680
3039.4734
3048.1725
3066.6549
3073.5991
3086.1812
3088.7508
3098.5270
3099.6807
3110.3955
3124.8795
3137.5028
3138.5859
3172.9011
3213.4851
3217.0043
3296.1879
3579.0353
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3808
-0.3490
-5.6003
5.6240
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-158.0170
-127.6432
-146.6966
-5.8198
-5.5274
0.1077
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1111.07425394
Eh
Energy
Value
Units
HF
-1111.0742539
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3808
-0.3490
-5.6003
5.6240
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-158.0170
-127.6432
-146.6966
-5.8198
-5.5274
0.1077
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1111.07425394
Eh
Energy
Value
Units
HF
-1111.0742539
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3808
-0.3490
-5.6003
5.6240
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-158.0170
-127.6432
-146.6966
-5.8198
-5.5274
0.1077
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1111.15312366
Eh
Energy
Value
Units
HF
-1111.1531237
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3895
-0.3511
-5.3211
5.3469
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-157.4080
-127.9277
-146.2983
-5.6072
-5.2593
0.1337
Report data
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