GENERAL INFO

Title: 000067458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12
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: -730.265788083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2590 -0.6536 0.0001 0.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8312 -92.2848 -116.9789 1.1030 0.0002 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -730.265791732 Eh
Zero-point correction 0.243857 Eh
Thermal correction to Energy 0.256300 Eh
Thermal correction to Enthalpy 0.257244 Eh
Thermal correction to Gibbs Free Energy 0.205599 Eh
Sum of electronic and zero-point Energies -730.021934 Eh
Sum of electronic and thermal Energies -730.009492 Eh
Sum of electronic and thermal Enthalpies -730.008548 Eh
Sum of electronic and thermal Free Energies -730.060193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2637 -0.6518 0.0001 0.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8117 -92.3161 -116.9790 1.1225 0.0002 -0.0012

Report data Creative Commons License
This HTML file Creative Commons License