GENERAL INFO
Title:
000064007
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40291
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 18 N 2 O 2
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:
-1107.66090034
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4857
-0.5310
-0.1058
0.7274
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-140.3891
-140.8153
-148.7646
4.2345
1.7642
-2.6636
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1107.66092330
Eh
Zero-point correction
0.344786
Eh
Thermal correction to Energy
0.365729
Eh
Thermal correction to Enthalpy
0.366673
Eh
Thermal correction to Gibbs Free Energy
0.291257
Eh
Sum of electronic and zero-point Energies
-1107.316137
Eh
Sum of electronic and thermal Energies
-1107.295195
Eh
Sum of electronic and thermal Enthalpies
-1107.294250
Eh
Sum of electronic and thermal Free Energies
-1107.369666
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.5553
18.7652
24.5097
40.1903
69.3140
73.4184
76.8175
106.1100
131.0594
145.6982
186.1066
206.1079
215.0902
238.6044
271.8823
305.6720
322.5353
364.3471
383.7509
405.1375
414.7339
417.2198
424.3366
448.6892
455.7638
489.2399
499.8944
520.4734
532.0111
549.5593
586.9383
595.0215
600.3520
613.9517
634.7993
674.2278
692.1974
701.2792
702.3992
724.3556
750.2090
769.7857
781.0770
784.6921
795.9500
816.5764
837.3919
841.1744
849.5155
890.6412
896.3185
904.4075
916.7239
923.0177
941.9699
961.0690
972.6293
980.4947
987.2861
990.8814
992.9494
993.8242
1004.0025
1011.8467
1016.3979
1029.8566
1040.8563
1076.1275
1084.4887
1096.8487
1122.4581
1149.5014
1160.3145
1173.1223
1182.9163
1194.1676
1195.5196
1208.9285
1225.4997
1240.1247
1245.1102
1281.1915
1290.5885
1303.5786
1314.2134
1342.7717
1356.8984
1369.1421
1374.9105
1375.6021
1378.1313
1400.2446
1421.7704
1438.1013
1439.4866
1450.4389
1456.9174
1470.2596
1479.1243
1514.0667
1552.8166
1562.4245
1572.0767
1588.9868
1608.0105
1612.5116
1618.9411
1622.3639
2971.2801
3030.6141
3046.8492
3101.8818
3121.7085
3125.5504
3135.6498
3135.6698
3137.0222
3140.5914
3148.0146
3149.8037
3159.8329
3162.6417
3164.4654
3165.0624
3167.3033
3175.3663
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4944
-0.5333
-0.0196
0.7275
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-140.2039
-142.7019
-147.0474
-4.5510
0.6912
4.1806
Report data
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