GENERAL INFO
Title:
000055445
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37097
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 21 N 1 O 1
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:
-675.138781794
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7758
-0.4754
-0.2224
0.9367
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.8554
-97.4173
-98.4597
-6.4161
-2.6036
0.4448
JOB
|
Energies
Energy
Value
Units
SCF Done:
-675.138844347
Eh
Zero-point correction
0.321505
Eh
Thermal correction to Energy
0.337466
Eh
Thermal correction to Enthalpy
0.338410
Eh
Thermal correction to Gibbs Free Energy
0.277378
Eh
Sum of electronic and zero-point Energies
-674.817340
Eh
Sum of electronic and thermal Energies
-674.801378
Eh
Sum of electronic and thermal Enthalpies
-674.800434
Eh
Sum of electronic and thermal Free Energies
-674.861467
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.0682
46.8994
55.2496
82.5941
84.9906
122.0754
191.2751
214.5311
226.3173
229.1623
244.7252
262.6914
287.1183
318.6651
354.9239
374.4643
382.4155
402.9482
460.4174
464.2003
488.2667
518.6835
537.9049
608.2650
624.4336
701.4204
747.7184
752.3239
776.3341
786.2555
854.7529
855.5225
874.0239
879.3769
886.6458
889.7240
923.1648
943.3772
955.1527
961.4135
984.9865
990.1796
1038.2420
1050.3668
1080.9268
1093.9948
1105.6348
1111.8726
1124.3981
1137.4340
1148.3817
1154.4309
1173.8698
1182.2242
1185.8883
1216.5403
1242.2175
1253.9817
1266.9340
1276.2587
1285.6494
1296.1082
1309.5478
1314.6788
1319.3401
1336.3519
1344.4538
1350.4480
1372.8686
1384.4699
1393.1585
1393.7370
1455.9080
1460.5870
1463.5268
1467.4188
1469.2869
1474.2662
1477.2325
1478.7234
1480.1184
1489.7898
1591.7583
1626.4740
2814.0801
2822.2747
2838.1324
2972.3191
2972.5758
2985.6977
2988.4172
2994.5796
3001.3734
3023.3722
3037.6594
3040.4519
3048.7269
3052.7476
3072.0104
3074.6655
3113.5599
3129.4078
3151.5841
3156.3059
3582.1813
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7472
-0.5339
-0.1860
0.9370
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.4524
-96.6227
-98.4649
-7.3979
-2.2115
0.5589
Report data
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