GENERAL INFO

Title: 000198372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 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: -880.240274075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1810 -1.5719 0.9199 5.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4732 -100.1300 -130.5661 -10.6831 -3.0833 0.8410

JOB |

Energies

Energy Value Units
SCF Done: -880.240276817 Eh
Zero-point correction 0.314179 Eh
Thermal correction to Energy 0.333254 Eh
Thermal correction to Enthalpy 0.334199 Eh
Thermal correction to Gibbs Free Energy 0.267525 Eh
Sum of electronic and zero-point Energies -879.926098 Eh
Sum of electronic and thermal Energies -879.907022 Eh
Sum of electronic and thermal Enthalpies -879.906078 Eh
Sum of electronic and thermal Free Energies -879.972752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1953 -1.5260 0.9155 5.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8861 -100.3309 -130.5380 -10.5773 -3.0247 0.4312

Report data Creative Commons License
This HTML file Creative Commons License