GENERAL INFO
Title:
000113414
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87621
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 33 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:
-948.676806229
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.1122
1.7526
-2.6858
3.8401
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-153.0372
-142.5260
-149.7838
-6.1932
21.1028
-0.3626
JOB
|
Energies
Energy
Value
Units
SCF Done:
-948.676699205
Eh
Zero-point correction
0.491216
Eh
Thermal correction to Energy
0.518012
Eh
Thermal correction to Enthalpy
0.518956
Eh
Thermal correction to Gibbs Free Energy
0.429392
Eh
Sum of electronic and zero-point Energies
-948.185483
Eh
Sum of electronic and thermal Energies
-948.158688
Eh
Sum of electronic and thermal Enthalpies
-948.157743
Eh
Sum of electronic and thermal Free Energies
-948.247307
Eh
IR spectrum
Selected frequency:
.... select ....
Base
6.8805
15.6728
23.3392
31.9768
40.1997
49.1693
57.9084
81.7727
88.4869
90.8698
102.8586
104.5346
119.9042
128.6956
137.7086
150.1401
162.0425
184.7859
193.7236
213.6857
217.8765
232.3186
234.0936
254.9515
263.8709
268.0704
319.1063
341.7965
363.4863
390.3048
416.1790
439.2160
448.3740
460.6910
472.9262
509.7566
534.4032
552.7518
608.5918
627.3472
693.4407
708.1641
718.0375
719.2253
724.7856
741.8194
771.4157
795.5318
805.8657
833.0087
855.6355
865.1297
887.3311
890.5383
893.7087
896.3922
949.2241
960.0797
968.7491
974.7980
982.8591
989.6456
996.3671
1003.7263
1018.2795
1028.9279
1032.4720
1041.0137
1066.6174
1078.3499
1081.2028
1082.1328
1089.7787
1113.4756
1113.7650
1116.9531
1125.3355
1152.4859
1155.3876
1164.1200
1173.7496
1183.4499
1207.2358
1213.9772
1230.6927
1239.7420
1247.0101
1252.6157
1262.1969
1271.0492
1279.0959
1281.7695
1286.1055
1289.9894
1294.4204
1295.5339
1297.8903
1310.2540
1319.4781
1324.1805
1342.6390
1347.5356
1353.9214
1355.2951
1360.6996
1362.6874
1390.9523
1393.5709
1427.2662
1449.4704
1459.5208
1460.0656
1461.1043
1463.3661
1464.9175
1466.3613
1467.8380
1468.9856
1471.9657
1477.2044
1477.6707
1478.9240
1483.2995
1484.7317
1488.4615
1491.3034
1600.7744
1610.0066
2185.9131
2946.4716
2948.0877
2950.1561
2952.1960
2956.2965
2958.0023
2958.8760
2960.9524
2968.2657
2969.2236
2971.4962
2977.0880
2980.7307
2985.2709
2989.6733
2992.3001
2994.3286
3000.2981
3008.1511
3014.7371
3023.9353
3032.5869
3035.6276
3041.0801
3047.1253
3059.3874
3067.8909
3070.1419
3126.0451
3130.0635
3145.7263
3150.5128
3173.2154
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9276
2.1066
-2.5681
3.8404
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-152.7165
-144.2695
-149.9528
-9.2469
21.3631
2.1621
Report data
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