GENERAL INFO
Title:
000107031
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86223
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 28 N 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:
-658.849600018
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0003
-0.0012
0.8674
0.8674
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.4931
-102.1734
-101.0128
-0.4623
-0.0001
-0.0030
JOB
|
Energies
Energy
Value
Units
SCF Done:
-658.849615820
Eh
Zero-point correction
0.401708
Eh
Thermal correction to Energy
0.419015
Eh
Thermal correction to Enthalpy
0.419959
Eh
Thermal correction to Gibbs Free Energy
0.356438
Eh
Sum of electronic and zero-point Energies
-658.447908
Eh
Sum of electronic and thermal Energies
-658.430601
Eh
Sum of electronic and thermal Enthalpies
-658.429657
Eh
Sum of electronic and thermal Free Energies
-658.493178
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.4218
39.5143
49.2067
90.7424
116.2929
157.1045
161.9152
181.9496
183.4273
203.5933
205.3722
225.8788
269.8315
281.2777
281.8203
340.6538
349.4019
373.4054
412.8694
421.2303
424.1547
430.1820
439.4085
468.2427
480.9837
546.6701
612.5838
758.2676
771.9159
788.9362
822.4193
830.9449
858.6356
859.5181
889.4669
889.5980
899.1427
899.3768
961.3431
964.3396
970.4865
970.8738
991.4417
993.2134
1037.3926
1051.0892
1053.8882
1063.8879
1091.7624
1093.2252
1108.7523
1122.4599
1129.2512
1129.7462
1155.0284
1156.1961
1160.3785
1162.5831
1178.4424
1194.6564
1216.5327
1232.2257
1262.5536
1264.2004
1268.7008
1279.7087
1281.6699
1283.6946
1299.0038
1300.2351
1310.3530
1315.7197
1326.0931
1341.7497
1343.6178
1345.0825
1347.6606
1358.7879
1361.8775
1364.0315
1380.9619
1386.1865
1390.3031
1402.6998
1455.6426
1458.2269
1458.4803
1461.3639
1465.1366
1465.9150
1468.7147
1471.4151
1473.7563
1475.4500
1478.5948
1478.6720
1479.7704
1483.8050
2803.0541
2803.6360
2812.8374
2814.6010
2847.7025
2855.2165
2955.7402
2955.8020
2967.3527
2967.4433
2979.6034
2979.6918
2985.9479
2986.0947
3015.7989
3016.1417
3025.5471
3025.7584
3029.9196
3039.7195
3040.2200
3045.5712
3049.3123
3049.3420
3061.7617
3061.8623
3066.6913
3066.6972
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0002
0.0024
-0.8674
0.8674
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.5040
-102.1622
-101.1130
0.5041
0.0023
-0.0041
Report data
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