GENERAL INFO
Title:
000056443
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36482
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 16 N 2 O 4
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
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:
-1142.62877440
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7925
-5.6840
-2.9707
6.4623
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.2034
-157.1195
-148.4324
-14.9238
-18.1193
-0.2913
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1142.62880230
Eh
Zero-point correction
0.311738
Eh
Thermal correction to Energy
0.333927
Eh
Thermal correction to Enthalpy
0.334871
Eh
Thermal correction to Gibbs Free Energy
0.258104
Eh
Sum of electronic and zero-point Energies
-1142.317065
Eh
Sum of electronic and thermal Energies
-1142.294875
Eh
Sum of electronic and thermal Enthalpies
-1142.293931
Eh
Sum of electronic and thermal Free Energies
-1142.370698
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.3074
23.8036
35.9601
37.1855
60.6619
69.4323
91.5917
102.9563
122.3777
139.4495
158.4801
182.9513
198.4856
209.7456
213.3796
248.2399
253.0662
269.7211
311.0355
328.4081
342.9214
365.4617
370.5298
393.6350
407.8466
408.5481
437.5711
440.7442
453.7617
468.8997
479.3877
530.4486
563.8924
573.5593
627.6694
638.4500
667.3508
670.9311
680.5892
705.0807
727.2377
733.6464
737.1126
759.3521
789.0411
808.8924
843.0475
854.7894
860.0656
893.0814
898.9826
916.7587
922.3043
926.8241
945.0138
956.9334
958.1842
982.6553
998.9685
1016.3427
1021.0227
1034.5899
1079.9193
1094.6755
1124.6928
1139.8012
1150.1885
1163.6083
1170.3466
1177.9743
1178.7007
1227.1014
1228.7113
1242.8290
1278.3793
1301.8305
1311.8712
1316.0225
1351.8209
1366.5679
1379.0904
1396.0319
1396.7412
1426.8115
1440.9819
1454.4999
1464.3096
1469.2130
1471.3828
1483.6208
1485.9363
1488.1454
1501.6218
1536.1593
1547.1515
1572.2027
1599.0868
1604.1598
1612.3434
1622.8178
1633.9772
2978.2670
2983.7437
3017.1153
3072.2856
3083.4117
3094.5135
3097.3873
3126.2735
3137.9592
3152.1579
3160.6512
3162.6529
3172.4667
3198.0455
3500.5258
3519.8087
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6353
-5.7804
2.8188
6.4624
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.0168
-158.2536
-148.6799
13.0941
-16.9526
0.7925
Report data
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