GENERAL INFO
Title:
000108547
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85912
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 25 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:
-1278.24325277
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-13.0034
-5.0097
-1.4622
14.0115
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-222.5010
-160.3730
-176.5895
-22.3268
19.3490
10.7596
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1278.24316963
Eh
Zero-point correction
0.397283
Eh
Thermal correction to Energy
0.423133
Eh
Thermal correction to Enthalpy
0.424077
Eh
Thermal correction to Gibbs Free Energy
0.337845
Eh
Sum of electronic and zero-point Energies
-1277.845887
Eh
Sum of electronic and thermal Energies
-1277.820037
Eh
Sum of electronic and thermal Enthalpies
-1277.819092
Eh
Sum of electronic and thermal Free Energies
-1277.905325
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.9207
19.2232
20.4144
30.2618
42.4045
58.9561
62.5520
75.4215
93.3385
100.3720
133.9486
152.2602
161.5668
176.8819
179.2100
223.1144
236.0782
251.1187
266.0779
291.4243
307.9597
331.9204
356.8005
361.1414
375.4332
379.6280
410.4187
416.1648
418.8180
426.4134
434.0144
446.9551
468.6968
497.9391
505.3032
507.0606
515.6147
531.1860
542.7309
546.5162
576.9671
601.8024
613.0999
625.7062
635.2974
655.3956
700.3023
708.1936
711.8969
736.7837
742.7036
764.7379
777.7691
785.5095
793.5495
797.8768
805.1101
810.3986
819.2358
822.8306
835.5849
850.4362
859.1442
866.0321
870.1034
871.7336
919.1222
930.9839
943.8405
945.2043
951.1609
967.6388
981.3183
988.0007
988.4989
989.0775
992.0258
996.7571
998.7306
1080.7509
1112.8501
1113.1848
1120.0007
1131.2257
1157.6402
1159.3892
1177.1963
1178.2383
1189.5490
1220.3758
1228.6383
1232.1722
1238.2522
1253.0754
1269.7122
1274.2963
1296.8570
1309.3299
1313.0541
1321.0210
1355.4234
1360.4849
1369.9411
1379.2123
1407.1066
1422.7939
1435.1931
1436.9351
1449.5737
1465.6066
1466.6108
1467.9273
1473.7307
1487.7103
1502.0577
1511.9442
1517.4514
1535.3404
1551.1851
1555.8625
1584.8297
1592.3234
1608.3400
1629.1271
1629.4771
1635.1650
2956.3827
3042.8569
3111.0294
3115.3190
3123.1087
3125.4536
3131.6566
3138.8072
3141.4741
3149.3055
3152.1951
3154.1925
3154.9531
3159.6871
3163.2996
3167.3297
3170.8061
3174.1222
3177.1338
3527.3318
3544.6566
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-13.0087
5.1747
0.5712
14.0118
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-225.0104
-155.8130
-179.4219
16.7219
-22.5652
5.0671
Report data
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