GENERAL INFO
Title:
000117184
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89716
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 29 N 1 O 3
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:
-982.456155317
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4055
2.0807
2.5268
3.5622
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-130.9181
-134.3822
-134.8796
5.1178
-3.3513
6.1897
JOB
|
Energies
Energy
Value
Units
SCF Done:
-982.455996718
Eh
Zero-point correction
0.438688
Eh
Thermal correction to Energy
0.462910
Eh
Thermal correction to Enthalpy
0.463854
Eh
Thermal correction to Gibbs Free Energy
0.384524
Eh
Sum of electronic and zero-point Energies
-982.017308
Eh
Sum of electronic and thermal Energies
-981.993087
Eh
Sum of electronic and thermal Enthalpies
-981.992143
Eh
Sum of electronic and thermal Free Energies
-982.071472
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-21.2529
19.7104
32.3671
44.5381
60.6080
69.4697
74.7648
84.3546
96.1478
102.4301
111.1404
130.5576
133.3349
166.8679
182.8557
195.1230
200.6818
225.9836
239.7413
246.3231
260.8693
270.3415
277.4672
300.0648
317.0230
328.4224
345.1376
359.5146
383.4455
403.3659
413.1429
433.2731
437.5113
456.1878
516.3584
560.2458
574.1945
587.3580
606.6394
618.1474
689.0522
707.4919
736.0083
739.2753
762.0402
798.0465
810.5910
855.0343
855.6136
861.8996
879.0293
895.7969
898.5466
913.8788
923.5416
926.5995
959.1057
978.2258
982.7365
985.0735
989.9657
991.5143
1001.3486
1026.8320
1030.1237
1047.2411
1053.9395
1075.3136
1090.2756
1094.3948
1104.5888
1111.5582
1124.0430
1140.7899
1165.2434
1172.3067
1177.4261
1190.0009
1214.1918
1219.4263
1226.1833
1240.3498
1242.8399
1264.8616
1288.3189
1293.4052
1297.0105
1311.8333
1326.2339
1331.4372
1343.3882
1351.2041
1360.4968
1368.2704
1381.9590
1386.0045
1388.9227
1392.4180
1398.0971
1419.4406
1440.6083
1451.8848
1462.3006
1465.0942
1471.2909
1473.1781
1475.0301
1478.6798
1481.1635
1481.4024
1484.0556
1485.3353
1486.7748
1489.7981
1498.8037
1591.1319
1612.6873
1630.6098
2953.5050
2971.4237
2972.6670
2975.1453
2976.2459
2979.6966
2983.3037
2989.1839
3003.8830
3011.9286
3033.8652
3041.0288
3049.6798
3053.0030
3065.0777
3067.7648
3069.6693
3071.4055
3079.8763
3084.3760
3086.8500
3089.9760
3114.5952
3115.9245
3123.1378
3137.4652
3149.9093
3167.2603
3527.7513
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2856
2.1742
-2.5116
3.5620
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-129.8941
-134.0308
-136.1856
-4.7190
-2.8158
-6.4073
Report data
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