GENERAL INFO
Title:
000063820
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40415
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 19 N 5 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:
-1233.19818120
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.4984
-2.8457
0.1292
6.1925
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-201.9919
-163.2102
-142.5431
23.7721
-0.2123
0.2021
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1233.19813873
Eh
Zero-point correction
0.358827
Eh
Thermal correction to Energy
0.381401
Eh
Thermal correction to Enthalpy
0.382345
Eh
Thermal correction to Gibbs Free Energy
0.302981
Eh
Sum of electronic and zero-point Energies
-1232.839311
Eh
Sum of electronic and thermal Energies
-1232.816738
Eh
Sum of electronic and thermal Enthalpies
-1232.815794
Eh
Sum of electronic and thermal Free Energies
-1232.895158
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.8725
18.3140
27.7272
30.4463
49.3278
60.3272
64.5626
95.7348
131.9514
150.8763
163.7276
175.5113
187.8566
223.4491
243.7743
251.6780
258.5774
279.7405
300.7620
339.3231
365.7735
373.1929
396.6533
423.5068
424.3281
441.8153
458.0621
471.3988
489.2699
492.8417
526.4070
531.0764
543.4450
550.4235
585.1663
595.1887
608.1139
653.8880
672.1677
676.6400
696.5172
705.9869
720.5230
754.3500
771.0168
785.2785
792.4383
798.6764
816.9434
840.0345
845.6942
878.7658
892.0224
904.5605
905.9293
921.5710
936.4877
950.4440
977.9411
980.8895
980.9993
1003.3073
1004.3185
1007.3568
1022.4958
1050.6301
1056.0239
1072.5262
1087.9481
1089.3525
1095.0471
1121.4699
1148.3701
1161.7871
1169.1515
1181.2131
1183.4162
1207.6765
1213.7227
1217.5034
1229.8460
1247.9267
1252.8360
1281.1147
1292.7792
1309.1992
1342.9430
1343.7127
1346.2217
1361.9592
1367.7167
1370.2025
1375.4958
1380.0948
1385.3365
1391.7090
1394.7016
1411.7813
1448.6251
1451.1761
1452.9091
1455.5928
1456.6334
1457.9927
1464.0614
1468.4634
1499.5979
1547.0820
1560.4873
1570.2479
1601.9326
1618.5357
1624.9038
2886.7126
2891.7251
2936.6876
2940.0534
2980.1673
3039.3750
3068.0086
3074.2027
3075.2554
3103.2018
3125.9500
3136.3066
3144.7941
3150.1754
3165.0840
3173.6296
3175.3862
3186.7654
3198.4193
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.5183
1.9185
2.0555
6.1933
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-201.0500
-151.1936
-154.6109
-15.4763
-17.7524
-10.2177
Report data
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