GENERAL INFO

Title: 000186300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -845.845243929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8959 -0.7392 -0.1195 2.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3258 -109.2016 -129.9891 -0.1075 -1.1345 -0.1330

JOB |

Energies

Energy Value Units
SCF Done: -845.845237581 Eh
Zero-point correction 0.295966 Eh
Thermal correction to Energy 0.312597 Eh
Thermal correction to Enthalpy 0.313542 Eh
Thermal correction to Gibbs Free Energy 0.252620 Eh
Sum of electronic and zero-point Energies -845.549271 Eh
Sum of electronic and thermal Energies -845.532640 Eh
Sum of electronic and thermal Enthalpies -845.531696 Eh
Sum of electronic and thermal Free Energies -845.592618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8769 0.7863 -0.1200 2.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6180 -109.1871 -129.9746 -0.4375 1.2798 0.3865

Report data Creative Commons License
This HTML file Creative Commons License