GENERAL INFO

Title: 000042694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 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: -1033.94866791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9889 -3.1831 0.4781 7.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0335 -125.0058 -143.7468 -18.7174 0.0811 0.8031

JOB |

Energies

Energy Value Units
SCF Done: -1033.94866562 Eh
Zero-point correction 0.379533 Eh
Thermal correction to Energy 0.399993 Eh
Thermal correction to Enthalpy 0.400937 Eh
Thermal correction to Gibbs Free Energy 0.330355 Eh
Sum of electronic and zero-point Energies -1033.569133 Eh
Sum of electronic and thermal Energies -1033.548673 Eh
Sum of electronic and thermal Enthalpies -1033.547729 Eh
Sum of electronic and thermal Free Energies -1033.618311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8142 3.5265 -0.5693 7.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9956 -127.6368 -143.7941 20.2632 -2.4496 -0.6024

Report data Creative Commons License
This HTML file Creative Commons License