GENERAL INFO

Title: 000039890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26013
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: -1033.90867737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8368 -1.3877 0.1775 1.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3393 -133.4032 -131.7414 2.4034 -15.0094 7.5100

JOB |

Energies

Energy Value Units
SCF Done: -1033.90864215 Eh
Zero-point correction 0.375166 Eh
Thermal correction to Energy 0.397997 Eh
Thermal correction to Enthalpy 0.398941 Eh
Thermal correction to Gibbs Free Energy 0.317206 Eh
Sum of electronic and zero-point Energies -1033.533476 Eh
Sum of electronic and thermal Energies -1033.510645 Eh
Sum of electronic and thermal Enthalpies -1033.509701 Eh
Sum of electronic and thermal Free Energies -1033.591436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0045 -1.2165 0.4087 1.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3690 -129.9666 -136.6118 -2.1832 -13.5464 8.6901

Report data Creative Commons License
This HTML file Creative Commons License