GENERAL INFO
Title:
000048261
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87318
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 25 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:
-1094.19546609
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2657
-0.3644
-2.7912
2.8274
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-150.8253
-139.2310
-143.3978
7.9683
4.5868
3.6565
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1094.19537447
Eh
Zero-point correction
0.415368
Eh
Thermal correction to Energy
0.437719
Eh
Thermal correction to Enthalpy
0.438663
Eh
Thermal correction to Gibbs Free Energy
0.358782
Eh
Sum of electronic and zero-point Energies
-1093.780006
Eh
Sum of electronic and thermal Energies
-1093.757656
Eh
Sum of electronic and thermal Enthalpies
-1093.756712
Eh
Sum of electronic and thermal Free Energies
-1093.836593
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-10.9175
8.8387
12.1291
17.6029
26.8666
36.9078
56.2001
62.2384
73.0392
117.7823
120.6477
164.9445
193.9468
219.3934
236.5584
239.7845
246.3642
273.3713
281.4288
291.2360
326.9883
334.6134
370.3478
399.1648
401.7770
403.2289
417.7283
467.9598
476.8446
498.8821
519.8879
546.5127
582.9154
614.4145
615.1145
626.5938
692.4518
701.3910
706.5494
719.3159
726.9795
755.4559
770.4174
789.1492
804.3686
828.3994
840.0161
845.0896
855.4841
858.2531
861.7120
886.0072
898.4878
916.1688
927.3399
955.6357
969.7746
977.0676
982.3563
989.6108
991.2378
993.0093
999.6055
1021.8684
1026.3962
1026.9967
1029.1245
1047.0151
1053.2349
1077.5752
1078.4356
1088.8622
1099.1218
1102.3561
1106.6946
1137.3794
1150.1474
1171.6113
1172.6036
1181.0038
1189.0602
1189.6438
1195.0559
1196.3049
1206.4224
1217.2258
1248.2558
1261.2026
1270.3915
1286.6100
1293.5824
1294.0131
1326.6868
1334.9795
1337.5848
1340.1266
1347.7872
1358.8573
1362.9133
1369.3073
1381.3034
1385.3101
1388.0489
1440.3757
1441.7133
1442.4806
1445.2641
1448.9840
1451.4675
1459.6256
1467.2607
1479.0364
1479.3326
1481.7285
1590.8825
1594.1421
1607.4209
1611.8551
1636.9216
2858.1445
2863.2597
2877.4147
2951.9641
2956.4710
2991.9399
3019.8969
3028.0041
3030.8714
3038.5421
3043.9927
3054.7386
3079.1370
3083.3257
3096.0316
3114.0935
3119.0743
3125.1300
3126.9774
3138.4879
3140.0837
3147.6636
3155.7010
3163.3655
3168.1249
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2137
-0.8456
2.6894
2.8273
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-150.3579
-138.3952
-144.4534
-8.6992
2.6856
-2.5879
Report data
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