GENERAL INFO

Title: 000067492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -578.000356513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1048 -0.0125 0.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3076 -75.7691 -91.7856 0.0000 0.0001 1.3746

JOB |

Energies

Energy Value Units
SCF Done: -578.000356754 Eh
Zero-point correction 0.219091 Eh
Thermal correction to Energy 0.229912 Eh
Thermal correction to Enthalpy 0.230856 Eh
Thermal correction to Gibbs Free Energy 0.182492 Eh
Sum of electronic and zero-point Energies -577.781266 Eh
Sum of electronic and thermal Energies -577.770445 Eh
Sum of electronic and thermal Enthalpies -577.769500 Eh
Sum of electronic and thermal Free Energies -577.817865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1048 0.0119 0.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3076 -75.7578 -91.8009 0.0000 0.0000 -1.2823

Report data Creative Commons License
This HTML file Creative Commons License