GENERAL INFO
Title:
000064650
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39926
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 25 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:
-829.751231732
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0099
1.1887
1.0425
1.8761
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.9117
-118.2137
-119.8652
-3.9015
-1.5004
2.4936
JOB
|
Energies
Energy
Value
Units
SCF Done:
-829.751182012
Eh
Zero-point correction
0.392561
Eh
Thermal correction to Energy
0.410172
Eh
Thermal correction to Enthalpy
0.411117
Eh
Thermal correction to Gibbs Free Energy
0.348944
Eh
Sum of electronic and zero-point Energies
-829.358621
Eh
Sum of electronic and thermal Energies
-829.341010
Eh
Sum of electronic and thermal Enthalpies
-829.340065
Eh
Sum of electronic and thermal Free Energies
-829.402238
Eh
IR spectrum
Selected frequency:
.... select ....
Base
38.9903
82.8990
87.6961
115.3620
141.8979
154.1998
184.3324
208.3599
233.7494
237.6530
251.2007
262.3159
273.9930
293.9603
306.6295
334.7671
343.6607
367.4319
388.9023
405.5557
421.6616
431.2794
461.1686
481.5474
502.6537
517.8686
539.3831
546.5653
577.8762
635.0826
676.7626
681.8174
722.6051
741.3465
774.3810
790.4564
800.0360
833.1542
841.4471
850.4790
872.0151
885.0599
908.6436
916.9888
928.3499
942.4456
953.3801
976.6645
1002.8012
1010.2474
1034.6402
1037.8330
1053.5210
1067.6418
1090.6961
1098.5902
1107.1428
1112.2944
1116.0686
1124.9316
1131.6376
1141.6967
1148.4677
1159.1879
1167.5091
1168.7332
1191.4767
1201.5360
1216.7036
1227.9414
1238.3773
1243.7067
1259.3392
1266.7868
1278.5020
1297.9851
1304.7342
1318.6431
1328.9557
1333.6134
1338.2931
1345.9152
1348.0654
1352.7160
1361.8630
1371.7370
1377.6619
1418.4099
1433.5281
1435.8946
1448.6787
1451.9370
1462.7576
1465.1092
1465.4214
1467.0366
1473.1482
1475.4384
1479.3048
1481.2002
1492.2982
1496.4113
1576.2963
1621.4782
2854.8024
2873.3806
2954.1136
2956.9172
2961.4066
2963.8383
2967.3419
2970.4515
2975.2058
2978.3931
2985.2358
3004.1486
3005.1805
3006.7350
3020.4607
3024.5465
3029.5952
3038.1745
3039.1991
3042.7778
3065.7937
3109.6966
3121.2981
3158.2550
3160.2044
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9494
-1.2353
-1.0449
1.8759
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.2449
-117.8548
-119.8657
4.2380
1.4831
2.5797
Report data
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