GENERAL INFO
Title:
000124587
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90722
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 23 H 21 N 3 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:
-1202.15694013
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8877
-2.3800
1.8254
3.1280
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-188.7889
-153.2691
-167.9785
-0.0043
-21.9678
7.4040
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1202.15694465
Eh
Zero-point correction
0.386030
Eh
Thermal correction to Energy
0.410413
Eh
Thermal correction to Enthalpy
0.411357
Eh
Thermal correction to Gibbs Free Energy
0.330248
Eh
Sum of electronic and zero-point Energies
-1201.770914
Eh
Sum of electronic and thermal Energies
-1201.746532
Eh
Sum of electronic and thermal Enthalpies
-1201.745588
Eh
Sum of electronic and thermal Free Energies
-1201.826696
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.3614
22.7300
30.6251
39.9194
54.4982
62.3066
70.5334
102.6324
118.3699
137.5974
161.1335
167.6265
190.8038
196.5039
198.7219
221.5096
231.1310
254.8006
268.3926
307.0620
315.0229
332.2844
344.4628
368.2191
383.6290
394.7534
407.0886
414.2831
448.9875
479.5130
481.5887
485.3885
499.8939
510.1802
514.6955
521.9423
535.7970
547.3462
576.6145
598.6079
617.6514
630.9580
636.8368
668.7221
677.0637
697.3068
725.2247
734.6475
747.5188
782.0555
790.9652
802.1320
819.2571
830.9772
838.6626
841.3982
853.9823
888.6312
896.4777
912.2185
925.0880
929.3445
945.0727
948.0277
950.9342
963.3870
975.6655
982.4357
987.6203
994.3690
1023.3265
1034.3445
1047.5509
1071.2073
1089.8712
1124.7946
1127.0307
1152.5303
1159.0499
1167.7731
1169.7692
1195.6139
1209.5242
1216.1411
1219.7650
1231.4960
1236.5423
1256.1536
1272.5558
1281.2319
1285.7770
1302.6038
1322.0590
1329.6919
1336.0740
1348.3874
1357.4997
1369.6133
1375.8764
1386.1191
1396.9198
1413.3251
1419.7770
1434.3302
1456.3788
1462.3678
1467.3119
1472.6664
1473.7598
1482.2725
1489.1573
1501.2049
1508.9923
1567.0242
1576.1204
1609.3632
1616.9194
1629.9932
1646.8536
2016.1861
2968.0107
2973.7473
2977.0936
2986.4920
2995.0777
3041.1846
3049.7884
3067.3114
3071.9335
3076.3881
3082.0037
3121.3702
3127.4117
3128.5358
3133.1066
3135.8819
3144.4314
3149.4918
3154.7522
3180.9416
3531.6219
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9201
2.3173
1.8889
3.1280
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-188.8287
-153.2979
-168.4047
-0.3284
21.8129
-7.4425
Report data
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