GENERAL INFO
Title:
000106376
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86454
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 24 H 26 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1242.93154278
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.6364
-3.1580
-0.6858
4.1706
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.0558
-133.4032
-111.1950
14.9828
6.0236
-9.0926
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1242.93155637
Eh
Zero-point correction
0.447578
Eh
Thermal correction to Energy
0.475485
Eh
Thermal correction to Enthalpy
0.476429
Eh
Thermal correction to Gibbs Free Energy
0.385119
Eh
Sum of electronic and zero-point Energies
-1242.483978
Eh
Sum of electronic and thermal Energies
-1242.456071
Eh
Sum of electronic and thermal Enthalpies
-1242.455127
Eh
Sum of electronic and thermal Free Energies
-1242.546437
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.0049
19.3796
21.9013
27.3376
36.6822
41.9274
47.7577
78.8365
83.6573
91.4578
99.3798
112.5299
117.0075
119.8841
133.2656
173.8021
178.1321
190.0294
210.8095
223.8499
240.4169
243.7163
248.1966
260.8369
279.2886
323.9605
345.6489
365.5926
390.2833
399.5909
402.4208
404.9970
422.3148
456.5291
459.0010
463.3715
469.7450
476.5456
525.7124
558.9464
568.1199
614.0577
617.6519
627.9366
651.8176
666.1962
673.0136
701.1880
705.1202
706.6189
721.9727
741.6464
752.3902
784.6911
799.9192
811.7612
815.3466
816.1086
839.2083
843.0845
849.1252
854.9473
860.3475
893.9640
907.6368
918.5219
939.4649
958.2448
981.3103
984.8965
989.4534
990.3277
1006.8014
1007.5757
1012.0134
1015.4009
1023.8935
1027.0052
1027.6951
1083.4788
1088.3432
1100.4914
1115.3880
1116.7669
1131.2218
1132.5084
1147.1651
1177.7638
1179.9212
1187.9531
1191.2155
1193.7155
1199.8281
1206.4291
1222.3411
1255.1107
1262.5655
1263.8598
1278.1342
1291.6350
1300.2073
1321.2570
1343.5755
1347.5093
1358.8833
1363.8119
1375.1149
1385.7915
1387.4186
1402.3967
1406.3398
1408.0404
1440.7401
1443.5375
1459.9718
1463.0936
1463.4912
1470.0217
1472.6398
1475.2604
1481.5131
1483.2470
1484.2356
1485.8465
1499.3226
1513.2762
1539.9064
1594.3183
1595.1548
1611.1006
1611.6018
1615.4448
2057.7143
2971.1275
2986.9829
2995.0207
3004.5726
3006.6563
3006.9480
3036.4298
3045.3335
3055.6777
3102.1204
3103.5950
3114.0760
3119.0656
3119.2712
3120.4928
3128.2505
3130.0675
3131.7018
3145.1894
3145.2002
3155.2910
3155.5032
3173.0010
3173.5135
3190.1064
3199.9516
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.7422
-2.7033
-0.1165
3.8524
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.5979
-114.6433
-153.9473
-7.0753
2.3398
-6.7184
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