GENERAL INFO
Title:
000111916
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88297
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 24 H 19 N 3 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:
-1314.15204776
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3441
-6.1559
-0.1730
6.1680
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.4193
-152.4738
-183.0532
-45.5524
-1.1365
0.9944
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1314.15204945
Eh
Zero-point correction
0.372237
Eh
Thermal correction to Energy
0.398722
Eh
Thermal correction to Enthalpy
0.399666
Eh
Thermal correction to Gibbs Free Energy
0.310433
Eh
Sum of electronic and zero-point Energies
-1313.779813
Eh
Sum of electronic and thermal Energies
-1313.753328
Eh
Sum of electronic and thermal Enthalpies
-1313.752383
Eh
Sum of electronic and thermal Free Energies
-1313.841617
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.3015
14.9623
23.3241
23.7088
36.7648
52.7524
53.5876
59.7977
78.2358
89.9370
93.3394
95.7921
122.6058
153.5971
165.6075
178.8963
227.0874
234.3233
252.3786
261.1988
267.6802
292.4456
311.9895
317.2261
356.0099
374.1695
376.1657
407.6619
408.2046
429.6622
434.1207
451.0524
474.4410
489.6520
494.1242
530.3765
539.2797
547.4350
572.2761
575.3396
586.2136
609.2532
626.2613
630.8719
635.8661
665.7146
677.1650
678.8645
742.1522
749.2198
761.4248
764.5671
782.6300
788.2477
822.5185
835.2565
843.1698
844.1175
847.9735
857.5015
861.3587
863.9800
866.9842
870.0533
888.0615
907.7456
941.4881
968.5255
975.1865
980.3083
981.5867
988.8519
993.5255
994.1427
998.7296
1002.3819
1002.9225
1013.4799
1024.8742
1045.9538
1098.7526
1099.4216
1118.2927
1122.6949
1146.2615
1173.0455
1183.6123
1191.0690
1205.5543
1210.1087
1232.2412
1250.6738
1266.6731
1284.8870
1294.7858
1301.4454
1320.0134
1330.2652
1374.9646
1390.2105
1394.8007
1399.2712
1403.7125
1421.6814
1428.8496
1434.3613
1452.1034
1459.1071
1476.6529
1477.1571
1501.8888
1549.3107
1558.0828
1565.0015
1577.1889
1602.5195
1611.0943
1617.6219
1621.5592
1622.0325
1643.4852
1651.8973
3002.8960
3092.2880
3098.1875
3102.7441
3106.3565
3126.1765
3126.5123
3139.3489
3140.6392
3142.7713
3156.7044
3162.5931
3165.2682
3169.6719
3173.1874
3174.2962
3181.4346
3556.4646
3714.4155
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4095
6.1542
0.0309
6.1679
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.6253
-154.0597
-183.0859
-43.9267
-0.3733
-0.0441
Report data
This HTML file