GENERAL INFO
Title:
000049795
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/33131
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 23 N 1 O 2
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:
-865.630440970
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3016
1.0022
-1.1051
1.5220
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.9572
-114.7109
-119.3505
0.4467
-7.4388
-0.9453
JOB
|
Energies
Energy
Value
Units
SCF Done:
-865.630408131
Eh
Zero-point correction
0.363230
Eh
Thermal correction to Energy
0.383706
Eh
Thermal correction to Enthalpy
0.384650
Eh
Thermal correction to Gibbs Free Energy
0.310544
Eh
Sum of electronic and zero-point Energies
-865.267178
Eh
Sum of electronic and thermal Energies
-865.246702
Eh
Sum of electronic and thermal Enthalpies
-865.245758
Eh
Sum of electronic and thermal Free Energies
-865.319865
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.2829
24.3033
25.4675
35.3727
37.9726
73.4786
82.4390
96.7472
110.9399
140.9432
169.9962
176.1169
220.8946
245.4193
261.9334
271.7724
275.1610
294.1850
311.5016
352.5538
384.3142
395.7841
406.4920
438.0019
455.5059
477.7792
495.0007
509.3483
522.4544
609.9987
642.2596
683.7905
704.3931
725.7810
746.2668
754.3110
761.8533
779.4358
787.1202
799.4666
805.8533
858.0047
875.6998
889.7697
915.9510
924.4087
941.3976
954.1899
962.2367
980.2369
986.5296
989.1527
1029.3530
1042.5810
1055.3766
1067.1120
1072.7047
1080.7966
1086.8283
1095.6025
1112.6538
1125.3903
1173.7183
1175.3893
1179.9054
1188.4715
1191.3211
1205.7409
1210.3656
1245.4898
1249.4296
1265.9760
1283.8845
1286.1105
1309.1124
1318.1548
1323.8993
1339.4876
1360.0792
1364.0571
1374.6273
1383.7094
1385.3425
1388.8723
1393.3304
1439.5802
1446.5634
1447.1673
1465.1921
1466.4741
1472.4057
1477.2075
1486.2307
1487.4701
1491.8497
1498.4085
1591.9641
1611.7896
1635.6993
1690.2650
2843.8146
2853.1359
2947.5720
2966.3926
2980.0288
2985.2540
3003.7812
3017.3733
3021.5060
3028.5602
3036.8416
3048.4460
3076.4432
3078.5967
3085.1884
3091.9710
3109.3611
3115.5090
3123.5351
3129.6529
3138.9688
3141.0220
3160.1449
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3142
1.4855
-0.1132
1.5226
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.3547
-116.1355
-117.7203
5.0959
-5.2547
2.1953
Report data
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