GENERAL INFO
Title:
000065222
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38616
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 18 N 2 O 3
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:
-1182.77285714
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.1781
-5.2209
-0.9513
8.1444
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.7873
-151.8853
-150.8413
-26.1691
-4.6870
2.0123
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1182.77284962
Eh
Zero-point correction
0.344777
Eh
Thermal correction to Energy
0.368704
Eh
Thermal correction to Enthalpy
0.369649
Eh
Thermal correction to Gibbs Free Energy
0.289777
Eh
Sum of electronic and zero-point Energies
-1182.428073
Eh
Sum of electronic and thermal Energies
-1182.404145
Eh
Sum of electronic and thermal Enthalpies
-1182.403201
Eh
Sum of electronic and thermal Free Energies
-1182.483073
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.7461
36.0412
42.7033
50.4128
61.2021
64.7744
79.2454
102.1314
105.8776
116.0254
120.8107
147.2673
163.6861
194.3322
207.5344
231.0554
241.3472
261.7086
262.8315
290.9207
296.6498
313.0026
323.5736
349.9012
385.9654
400.7017
415.8243
431.5208
446.9370
461.5441
483.2779
499.6481
537.0747
565.6832
579.7765
584.8945
590.6708
591.2779
606.0608
618.7177
637.8743
651.7129
673.6021
689.5354
709.9553
722.7713
737.2342
752.3414
758.6010
763.7669
793.5543
806.7410
816.2494
850.5755
860.6475
872.2624
885.7980
913.9499
918.9041
941.5882
946.6801
972.9000
979.4708
982.7714
992.4773
1006.0448
1034.7625
1042.1241
1065.4009
1092.1898
1105.4807
1107.2258
1118.8627
1122.2142
1159.9731
1162.5912
1169.2580
1178.2175
1190.9191
1198.2034
1221.9929
1261.6832
1270.4107
1309.5817
1315.0283
1336.2635
1345.8954
1358.0299
1370.3297
1380.3908
1397.0722
1424.7229
1429.9589
1445.0761
1449.8647
1458.8549
1466.9278
1473.8459
1476.2756
1480.9078
1498.2206
1499.9334
1532.6049
1555.4818
1565.2061
1569.8554
1576.9018
1602.3189
1621.5767
1645.2064
1661.9471
2906.4791
2952.0187
2975.6138
3018.3666
3066.4267
3098.3305
3126.0052
3134.1559
3137.6437
3147.7492
3149.0011
3152.7865
3163.2898
3168.7928
3180.2158
3183.2690
3530.3911
3585.8744
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.8622
4.1248
-1.4907
8.1440
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-133.6515
-143.0718
-151.0095
-29.2563
3.6976
-1.5375
Report data
This HTML file