GENERAL INFO
Title:
000062471
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/44295
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 36 N 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-684.849773441
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
25.3356
-1.0947
0.1144
25.3595
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
56.7242
-101.8631
-102.5899
-5.6925
1.0754
0.7258
JOB
|
Energies
Energy
Value
Units
SCF Done:
-684.849703980
Eh
Zero-point correction
0.495494
Eh
Thermal correction to Energy
0.519050
Eh
Thermal correction to Enthalpy
0.519994
Eh
Thermal correction to Gibbs Free Energy
0.439555
Eh
Sum of electronic and zero-point Energies
-684.354210
Eh
Sum of electronic and thermal Energies
-684.330654
Eh
Sum of electronic and thermal Enthalpies
-684.329710
Eh
Sum of electronic and thermal Free Energies
-684.410149
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.8506
23.4502
39.7850
40.9535
55.4030
67.5957
72.3300
76.7906
98.6635
106.8114
124.1031
129.0466
133.6928
139.3356
150.9229
156.2120
196.6108
219.4690
236.2170
243.9467
253.8562
271.4749
286.0093
309.3591
344.5378
361.7854
396.0474
405.0962
436.1715
468.7932
480.4477
500.0045
522.1928
710.4687
721.2832
723.9072
730.1954
742.5627
761.4351
789.4169
792.1244
820.6013
833.6250
884.2378
890.4146
917.2697
932.0203
955.4106
980.8502
991.1699
993.5998
1013.1662
1018.9833
1031.8272
1034.5796
1047.6752
1064.1000
1064.6648
1074.4590
1078.6410
1080.3659
1081.3240
1085.4638
1118.5261
1128.2652
1143.3428
1180.6756
1196.6230
1200.6778
1212.7073
1217.2936
1221.7760
1239.0077
1241.0393
1263.4539
1266.5276
1280.7668
1282.4561
1288.1217
1292.2055
1294.5339
1295.8946
1301.5360
1303.3384
1316.3962
1327.3733
1338.3791
1349.5858
1354.7417
1358.3592
1359.2764
1365.0500
1373.7198
1393.5878
1410.4667
1425.0790
1442.3079
1456.9249
1458.0140
1460.2232
1460.6430
1463.5498
1464.1561
1466.2556
1467.9030
1470.1081
1474.9288
1476.8767
1478.9452
1479.6381
1482.5360
1483.9836
1485.5588
1487.7485
1489.9125
1494.2433
1498.0513
2950.5705
2950.9728
2952.8710
2954.5519
2957.1413
2960.3945
2964.2737
2968.4017
2969.9329
2973.9522
2983.7409
2988.0263
2992.0423
2993.5284
3000.2299
3008.6367
3008.7576
3018.1776
3019.8301
3021.6504
3027.3765
3028.3173
3032.2600
3037.2228
3044.3209
3058.7333
3069.8365
3074.0122
3085.5272
3095.8135
3101.9286
3120.5375
3139.2030
3144.3837
3152.8315
3156.8027
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
25.2281
-0.9492
-0.0653
25.2461
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
55.5951
-101.9917
-102.5276
-4.8388
0.0512
0.7838
Report data
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