GENERAL INFO
Title:
000058978
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38024
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 27 N 1 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:
-868.059940208
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2224
1.4043
2.3767
3.0191
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.1200
-117.0603
-125.5738
-5.3614
-5.0883
9.5986
JOB
|
Energies
Energy
Value
Units
SCF Done:
-868.059853578
Eh
Zero-point correction
0.407252
Eh
Thermal correction to Energy
0.429294
Eh
Thermal correction to Enthalpy
0.430238
Eh
Thermal correction to Gibbs Free Energy
0.352711
Eh
Sum of electronic and zero-point Energies
-867.652602
Eh
Sum of electronic and thermal Energies
-867.630560
Eh
Sum of electronic and thermal Enthalpies
-867.629615
Eh
Sum of electronic and thermal Free Energies
-867.707142
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-3.5711
15.0649
28.2576
32.4481
43.4109
49.0117
60.9396
84.2584
98.5344
104.4620
114.7667
133.5592
140.6043
157.2960
177.0447
188.3606
209.7413
223.5184
232.9975
265.2702
268.2138
311.7336
337.1964
342.8988
416.2246
439.6143
445.3351
459.1939
474.0182
534.0905
536.1454
560.7815
602.3246
650.3105
695.9166
702.3770
720.5732
726.1907
728.2527
746.4832
786.6641
796.5398
847.5222
858.6211
881.7832
888.7294
891.0493
913.2261
928.2540
971.1309
978.2074
983.9005
997.3303
1001.6637
1006.6470
1019.8038
1037.5335
1047.9599
1067.9472
1079.0614
1080.2284
1084.1347
1105.6863
1111.0970
1120.1324
1156.2454
1168.1280
1172.0875
1184.6793
1207.7677
1213.9478
1231.4761
1240.7544
1252.4268
1257.0378
1265.1498
1280.2429
1282.3026
1288.7086
1290.6489
1303.7525
1309.6710
1329.6923
1346.0857
1352.5573
1354.2765
1354.7003
1388.6308
1393.9779
1426.8322
1446.8147
1447.1896
1452.6056
1461.4328
1462.0770
1465.8016
1466.3252
1469.2162
1471.6679
1476.1358
1478.5749
1480.9604
1485.1799
1487.4403
1488.9530
1602.5197
1606.6229
1607.9035
2947.8906
2949.8048
2951.8380
2959.5317
2963.9537
2967.4820
2971.2193
2972.0119
2978.4479
2983.5871
2990.4100
3002.1437
3008.6673
3019.1428
3026.8036
3036.7538
3052.6100
3057.5895
3067.4572
3070.5312
3070.7565
3121.6904
3126.0771
3143.8351
3149.4042
3169.8858
3551.7973
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.1692
-1.3715
-2.4222
3.0191
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.3733
-118.5909
-124.4310
5.8693
6.5719
9.6030
Report data
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