GENERAL INFO
Title:
000058956
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38021
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 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:
-935.694039368
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.8111
-0.7974
0.8005
7.8924
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-173.2384
-113.1836
-124.5349
-1.5934
2.8161
-3.6633
JOB
|
Energies
Energy
Value
Units
SCF Done:
-935.694090440
Eh
Zero-point correction
0.349367
Eh
Thermal correction to Energy
0.368109
Eh
Thermal correction to Enthalpy
0.369053
Eh
Thermal correction to Gibbs Free Energy
0.300800
Eh
Sum of electronic and zero-point Energies
-935.344724
Eh
Sum of electronic and thermal Energies
-935.325981
Eh
Sum of electronic and thermal Enthalpies
-935.325037
Eh
Sum of electronic and thermal Free Energies
-935.393290
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.8870
27.0942
42.2401
67.6965
78.7518
87.6260
131.3167
174.2519
185.9394
196.9832
219.6496
238.1757
256.6107
275.5492
300.0868
323.6450
327.4321
342.6404
374.1948
404.2250
424.1631
426.8544
458.1109
490.5358
525.4191
540.6561
546.8860
572.9276
578.9456
610.6262
652.5569
699.7145
712.6453
731.9641
736.3960
760.6213
775.2061
794.2133
800.4922
818.7667
832.5120
835.3803
841.3694
870.8924
905.8741
912.5841
916.6973
941.6275
960.5366
979.7691
1009.3335
1013.4937
1025.6483
1040.4254
1056.9952
1069.2038
1098.4109
1108.2737
1129.1778
1135.9824
1142.0938
1156.7618
1163.8597
1198.2372
1203.5050
1226.6464
1239.4416
1243.5213
1246.0300
1257.3046
1264.1433
1278.1970
1294.9133
1306.2649
1326.9595
1331.9465
1343.6220
1346.4944
1349.1537
1354.7658
1360.1531
1370.0361
1370.9029
1385.5918
1409.2502
1420.0058
1448.3378
1457.4124
1458.8769
1464.2210
1467.6041
1472.0169
1475.5586
1477.7705
1484.8635
1490.5480
1549.6073
1580.0660
1632.8371
2815.9423
2824.7207
2940.0911
2953.7545
2956.2137
2965.0794
2974.6079
2982.0681
2993.4083
3003.1248
3004.0775
3005.8345
3014.5021
3025.6685
3032.9663
3048.0044
3149.6532
3173.2546
3188.3389
3233.6348
3608.8162
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.7793
0.8882
-0.9922
7.8925
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-175.0373
-112.7967
-125.1857
2.3602
-4.4036
-2.8124
Report data
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