GENERAL INFO

Title: 000150019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16
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: -846.849735135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0238 -0.3649 0.0003 1.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4092 -110.4169 -136.2873 1.5535 -0.0023 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -846.849736528 Eh
Zero-point correction 0.305157 Eh
Thermal correction to Energy 0.321428 Eh
Thermal correction to Enthalpy 0.322373 Eh
Thermal correction to Gibbs Free Energy 0.262507 Eh
Sum of electronic and zero-point Energies -846.544579 Eh
Sum of electronic and thermal Energies -846.528308 Eh
Sum of electronic and thermal Enthalpies -846.527364 Eh
Sum of electronic and thermal Free Energies -846.587230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0286 0.3514 0.0003 1.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6000 -110.4758 -136.2870 1.4199 0.0021 0.0010

Report data Creative Commons License
This HTML file Creative Commons License