GENERAL INFO
Title:
000112127
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88184
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 25 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:
-635.614753792
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0154
-0.6811
2.5764
2.6649
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-108.1950
-89.2397
-102.7691
-5.5267
16.0104
1.3998
JOB
|
Energies
Energy
Value
Units
SCF Done:
-635.614803512
Eh
Zero-point correction
0.357413
Eh
Thermal correction to Energy
0.376122
Eh
Thermal correction to Enthalpy
0.377066
Eh
Thermal correction to Gibbs Free Energy
0.310615
Eh
Sum of electronic and zero-point Energies
-635.257390
Eh
Sum of electronic and thermal Energies
-635.238681
Eh
Sum of electronic and thermal Enthalpies
-635.237737
Eh
Sum of electronic and thermal Free Energies
-635.304189
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.5198
34.6601
52.3263
68.7453
86.8430
111.2685
144.4899
175.8791
196.5168
202.5583
210.5993
218.0509
224.8979
238.4373
251.1456
264.9377
279.6095
316.7566
329.5924
339.1036
354.4797
369.2798
383.3911
391.1450
437.8931
480.9371
514.8164
535.8716
572.4272
700.5039
738.5146
785.7274
805.1135
819.3785
847.7372
853.3813
872.4959
875.8476
890.8554
919.5473
930.9783
963.8490
978.3859
995.3505
1001.9586
1024.1181
1044.6723
1060.6791
1078.2027
1097.0491
1107.5264
1129.2865
1139.4573
1149.4886
1173.3973
1188.8713
1202.2184
1220.3734
1245.7534
1262.1223
1266.1105
1275.7673
1303.1854
1313.9290
1318.2238
1325.6519
1337.5484
1349.8026
1357.2858
1361.6661
1366.4112
1379.9047
1385.9515
1388.3899
1434.2533
1444.3490
1455.1295
1460.2995
1463.7436
1467.0862
1473.9626
1475.2196
1477.8946
1484.7792
1487.0230
1493.9950
1499.2163
1681.2666
2195.1258
2883.3313
2890.0799
2902.5820
2952.7738
2957.2021
2960.2569
2964.9139
2968.9055
2987.6074
3001.3181
3002.7572
3007.5064
3019.6506
3024.5528
3032.0238
3049.8352
3054.3232
3056.9514
3064.7046
3065.2724
3071.8075
3093.1779
3278.4417
3406.9932
3553.1079
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0252
-0.8217
-2.5347
2.6647
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-108.4145
-90.4400
-101.3101
7.9078
15.6817
-2.9623
Report data
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