GENERAL INFO
Title:
fenoxanil_CONF9_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/267104
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C15H18Cl2N2O2
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:
-1763.11516481
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5864
1.8080
3.7780
4.4787
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.8267
-141.7690
-145.3338
-0.5201
-11.6625
-10.1625
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1763.11516481
Eh
Zero-point correction
0.307974
Eh
Thermal correction to Energy
0.330151
Eh
Thermal correction to Enthalpy
0.331095
Eh
Thermal correction to Gibbs Free Energy
0.255405
Eh
Sum of electronic and zero-point Energies
-1762.807191
Eh
Sum of electronic and thermal Energies
-1762.785014
Eh
Sum of electronic and thermal Enthalpies
-1762.784070
Eh
Sum of electronic and thermal Free Energies
-1762.859760
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.3965
22.8658
29.5526
58.0768
78.6168
94.3621
105.8894
112.1278
127.3043
150.6518
172.9590
174.5886
189.5817
214.7516
219.1250
232.6722
240.1140
248.8563
251.9866
278.3135
291.0493
316.6678
352.0623
356.6029
384.3447
399.9301
418.8383
425.0321
442.8057
453.7434
470.7111
494.2836
542.4888
565.8496
572.7840
599.5741
617.3540
640.8227
664.1347
715.0685
735.4600
743.0690
768.7117
825.8037
834.3191
846.1004
884.3508
910.9436
942.5993
952.5608
958.3839
960.5247
972.6449
976.9243
1051.0261
1072.8203
1083.9772
1096.1468
1111.3849
1123.3521
1147.8492
1157.9971
1187.6086
1189.2676
1203.6105
1221.6478
1262.9577
1276.2270
1294.9069
1312.7844
1336.8924
1352.9935
1361.2375
1366.7822
1412.4094
1415.8116
1417.2815
1420.2948
1440.8365
1485.2588
1487.9501
1490.6637
1497.5739
1499.3966
1505.4229
1513.2324
1514.3477
1526.4599
1540.7082
1602.7849
1623.7287
1757.8266
2346.0230
3007.7515
3033.7066
3039.5457
3043.4314
3047.5682
3056.2719
3096.4236
3104.7371
3107.0310
3112.0461
3118.6609
3126.0999
3126.2574
3150.0308
3201.6640
3212.9743
3214.8186
3616.9329
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5864
1.8080
3.7780
4.4787
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.8267
-141.7690
-145.3338
-0.5201
-11.6625
-10.1625
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1763.11516481
Eh
Energy
Value
Units
HF
-1763.1151648
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5864
1.8080
3.7780
4.4787
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.8267
-141.7690
-145.3338
-0.5201
-11.6625
-10.1625
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1763.11516481
Eh
Energy
Value
Units
HF
-1763.1151648
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5864
1.8080
3.7780
4.4787
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.8267
-141.7690
-145.3338
-0.5201
-11.6625
-10.1625
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1763.18241162
Eh
Energy
Value
Units
HF
-1763.1824116
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5628
1.8896
3.7693
4.4967
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.4009
-141.3020
-145.0097
-0.3776
-11.6495
-10.0325
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