GENERAL INFO

Title: 000027317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -905.846819466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0924 -0.3957 0.6375 0.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2634 -124.9201 -122.1328 0.8805 -2.6202 -5.3491

JOB |

Energies

Energy Value Units
SCF Done: -905.846854878 Eh
Zero-point correction 0.399229 Eh
Thermal correction to Energy 0.420859 Eh
Thermal correction to Enthalpy 0.421803 Eh
Thermal correction to Gibbs Free Energy 0.346358 Eh
Sum of electronic and zero-point Energies -905.447626 Eh
Sum of electronic and thermal Energies -905.425996 Eh
Sum of electronic and thermal Enthalpies -905.425052 Eh
Sum of electronic and thermal Free Energies -905.500497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1340 -0.3901 -0.6336 0.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1170 -125.0729 -122.2213 -0.9576 -3.1144 4.9907

Report data Creative Commons License
This HTML file Creative Commons License