GENERAL INFO
Title:
000116583
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89831
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 23 H 28 N 4 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:
-1411.35056353
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0074
4.6311
-0.0036
4.6311
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-199.7030
-185.0314
-176.5739
0.0308
17.8996
-0.0013
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1411.35055861
Eh
Zero-point correction
0.483238
Eh
Thermal correction to Energy
0.511737
Eh
Thermal correction to Enthalpy
0.512681
Eh
Thermal correction to Gibbs Free Energy
0.417395
Eh
Sum of electronic and zero-point Energies
-1410.867320
Eh
Sum of electronic and thermal Energies
-1410.838821
Eh
Sum of electronic and thermal Enthalpies
-1410.837877
Eh
Sum of electronic and thermal Free Energies
-1410.933164
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.4413
8.8991
13.5813
24.0891
40.4214
40.4533
44.5654
57.8845
71.6255
74.5545
84.0240
87.7461
101.9114
133.7975
140.5525
175.6031
202.8977
215.2012
217.8907
257.9850
259.1055
273.4760
278.0608
320.1543
322.2285
345.9684
347.0385
363.1728
375.3077
384.4454
386.3562
410.4940
411.8475
422.7167
439.1093
455.4479
460.0132
502.8380
507.8062
543.9826
544.3614
553.1074
554.1011
555.5472
597.4909
625.4386
630.4632
641.2964
648.1024
695.2547
695.4815
716.2992
719.0531
774.7629
782.7470
796.6990
805.7036
815.3480
819.5168
827.2706
828.0775
834.8947
835.2841
849.7713
853.6497
853.9734
870.9725
914.7598
914.7776
930.1349
949.7931
961.1581
975.0781
975.1530
986.2003
986.8240
1007.7430
1008.8122
1011.1615
1011.3156
1050.8416
1050.8627
1067.8871
1068.0073
1074.9293
1074.9432
1109.9889
1110.0675
1115.1163
1122.0850
1183.9668
1184.1942
1185.2031
1188.8627
1190.7082
1196.0557
1196.2878
1199.5373
1222.1920
1223.3626
1225.1175
1248.0655
1249.2915
1271.7137
1272.2769
1278.1986
1278.2482
1285.0843
1311.7040
1319.5630
1333.0029
1333.0864
1345.4453
1345.6058
1359.6431
1361.9829
1363.9439
1364.3923
1376.2780
1376.4246
1388.7790
1392.5533
1413.8970
1414.3660
1445.7855
1445.7966
1446.4269
1446.4573
1454.2061
1454.2222
1458.6866
1458.7245
1461.4562
1497.3862
1501.0161
1510.2686
1515.2425
1589.5014
1593.7445
1608.7910
1609.1940
1627.7307
1629.4813
2948.4487
2948.4930
2958.1868
2958.2646
2959.2057
2959.2598
2966.1908
2971.2260
2971.2324
3010.8578
3053.7857
3053.8339
3080.1046
3080.1558
3085.0551
3085.1114
3092.1271
3092.1532
3097.6735
3097.9817
3119.8355
3119.9647
3137.9764
3138.0985
3194.3626
3194.4038
3549.3562
3549.5191
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0047
4.6310
0.0064
4.6310
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-200.0726
-186.3401
-176.2039
-0.0178
17.6557
-0.0123
Report data
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