GENERAL INFO
Title:
000109245
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85482
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 25 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:
-904.927128071
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6928
0.0511
-0.3519
0.7787
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.5082
-113.4589
-127.7060
5.4075
2.8021
1.8718
JOB
|
Energies
Energy
Value
Units
SCF Done:
-904.927150153
Eh
Zero-point correction
0.391814
Eh
Thermal correction to Energy
0.413499
Eh
Thermal correction to Enthalpy
0.414444
Eh
Thermal correction to Gibbs Free Energy
0.339394
Eh
Sum of electronic and zero-point Energies
-904.535336
Eh
Sum of electronic and thermal Energies
-904.513651
Eh
Sum of electronic and thermal Enthalpies
-904.512707
Eh
Sum of electronic and thermal Free Energies
-904.587756
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.8127
26.6019
32.9608
40.5844
67.4752
82.5786
105.0028
111.2704
125.9947
137.2285
163.9549
164.9067
185.8912
193.6038
225.0574
242.7025
266.0143
271.5545
278.3913
301.7887
312.2329
368.7833
389.1756
401.0746
408.6135
424.5407
437.2924
441.8513
520.3033
523.2992
525.5570
537.1458
599.1606
649.8013
677.4557
689.9033
717.2761
749.5109
756.7150
774.1553
792.5209
797.0967
799.3617
829.6314
843.5435
852.0645
854.3488
870.9425
924.2896
943.0735
962.2513
967.8594
978.2491
982.1900
1009.9977
1016.9169
1031.9791
1041.2265
1042.5866
1050.7035
1069.1818
1090.3428
1108.0007
1111.7724
1122.8356
1135.5684
1145.5831
1152.9776
1173.1251
1176.3730
1199.7636
1228.6179
1231.6817
1247.0238
1250.2445
1265.3230
1276.5992
1285.6543
1303.7781
1315.0257
1329.2432
1348.1196
1353.6121
1359.1924
1363.2355
1374.2344
1385.3739
1393.8470
1394.3199
1400.5125
1431.8825
1448.5491
1456.1785
1461.3313
1462.6229
1467.6510
1471.8204
1472.6732
1474.1176
1477.2059
1487.4662
1496.6133
1517.0366
1564.3598
1591.3270
1633.0065
1692.8536
2925.5613
2933.4428
2945.2953
2956.4139
2966.7256
2970.9719
2974.4841
2977.4966
2994.9877
2997.8421
3008.8491
3026.0830
3037.4259
3066.4785
3067.6944
3072.4882
3075.1458
3081.1171
3091.6588
3106.4973
3126.7564
3152.4312
3166.6258
3177.8855
3351.1601
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6892
0.0712
-0.3557
0.7788
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.0515
-113.9006
-127.8606
5.8022
2.6124
1.2285
Report data
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