GENERAL INFO
Title:
000058264
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35483
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 15 N 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:
-781.906726560
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.0126
-1.2649
-1.2092
7.2276
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-88.4880
-98.8449
-114.1027
3.5326
3.3447
2.8930
JOB
|
Energies
Energy
Value
Units
SCF Done:
-781.906710364
Eh
Zero-point correction
0.271246
Eh
Thermal correction to Energy
0.287587
Eh
Thermal correction to Enthalpy
0.288531
Eh
Thermal correction to Gibbs Free Energy
0.226874
Eh
Sum of electronic and zero-point Energies
-781.635464
Eh
Sum of electronic and thermal Energies
-781.619123
Eh
Sum of electronic and thermal Enthalpies
-781.618179
Eh
Sum of electronic and thermal Free Energies
-781.679836
Eh
IR spectrum
Selected frequency:
.... select ....
Base
43.4274
52.8772
55.5025
88.8885
102.4247
114.9623
134.8929
173.5271
197.0005
212.6267
240.5092
270.3573
304.7349
322.4622
359.2781
390.8846
397.1094
423.6116
432.7975
457.7328
474.6370
508.3863
578.4317
581.6502
610.3791
624.7136
648.2844
653.9381
701.4368
745.9664
770.8493
776.2842
804.6516
840.7122
857.5877
869.9824
872.4431
883.9869
922.1321
956.8093
969.6240
972.0234
990.6566
993.5491
1013.0555
1019.4938
1047.7265
1059.8281
1096.9568
1103.2636
1105.5008
1144.3264
1148.5021
1155.7753
1173.8840
1216.4910
1238.4066
1246.2770
1279.7447
1284.5113
1300.0965
1360.7440
1380.1828
1391.4610
1406.9475
1419.0436
1436.9298
1438.3822
1448.8131
1455.9283
1459.0531
1473.9959
1483.1992
1484.9472
1512.5918
1519.8275
1529.2201
1550.4444
1608.2332
1628.0068
1655.0275
2960.9194
2968.5739
3014.2780
3033.8528
3044.5987
3092.0733
3112.6372
3124.9531
3125.5933
3137.2769
3140.2255
3153.8782
3157.1033
3167.5851
3168.1599
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.1131
-0.8435
0.9611
7.2271
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.2739
-99.8762
-114.7129
-0.9528
-2.3115
0.4249
Report data
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