GENERAL INFO
Title:
000109063
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85578
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 25 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:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-754.611996575
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.8309
0.9612
-0.6292
5.9430
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-170.1913
-117.9102
-110.4410
7.0065
-5.9940
-3.1733
JOB
|
Energies
Energy
Value
Units
SCF Done:
-754.612026060
Eh
Zero-point correction
0.384046
Eh
Thermal correction to Energy
0.403513
Eh
Thermal correction to Enthalpy
0.404457
Eh
Thermal correction to Gibbs Free Energy
0.334305
Eh
Sum of electronic and zero-point Energies
-754.227980
Eh
Sum of electronic and thermal Energies
-754.208513
Eh
Sum of electronic and thermal Enthalpies
-754.207569
Eh
Sum of electronic and thermal Free Energies
-754.277721
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.2215
27.5480
45.2662
59.1424
61.6489
73.3784
110.8665
122.5902
135.0442
143.4468
161.3420
186.1487
220.9022
227.7303
234.1574
284.9830
291.9831
311.0780
349.4692
403.1104
411.8617
442.6765
449.6365
471.9288
492.5970
498.0733
547.2572
565.6667
577.2562
642.3378
722.1881
733.0947
742.7535
750.7495
774.9755
789.9080
812.4166
846.7735
850.3346
853.4948
883.1194
893.0147
900.9579
937.4175
955.3637
963.4954
975.3365
982.1728
1008.7123
1012.2093
1034.1533
1036.0305
1055.4136
1059.6532
1074.9932
1089.8229
1101.8417
1107.0766
1113.6539
1146.4691
1157.1780
1187.7490
1195.4615
1206.0697
1212.4065
1214.3623
1232.8241
1236.7152
1249.9675
1265.7306
1280.2591
1285.8535
1288.4259
1292.0960
1300.9786
1312.6951
1315.6615
1317.4880
1329.2107
1339.6374
1345.4948
1351.1481
1357.1192
1360.6830
1378.9866
1389.6899
1413.6682
1454.8173
1462.6179
1463.0863
1464.8003
1468.8035
1471.0398
1474.6059
1477.4534
1480.3753
1488.0191
1496.9160
1563.3319
1616.2282
2176.0593
2930.2486
2945.1031
2950.8408
2954.3835
2957.9139
2958.1734
2961.3243
2967.2589
2967.7618
2971.7773
2973.3014
2986.9951
2995.2863
3015.3333
3020.2038
3029.7500
3032.8179
3037.1422
3039.1820
3068.0836
3071.0380
3129.3834
3135.0305
3159.2994
3163.5635
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.8172
1.1454
0.4037
5.9426
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-174.2897
-116.7764
-111.7893
-9.2566
-4.3773
4.3100
Report data
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