GENERAL INFO

Title: 000013257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10159
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: -578.029793999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3261 0.3138 -0.0001 0.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3110 -75.5124 -94.8491 1.0379 -0.0012 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -578.029781173 Eh
Zero-point correction 0.218867 Eh
Thermal correction to Energy 0.230071 Eh
Thermal correction to Enthalpy 0.231016 Eh
Thermal correction to Gibbs Free Energy 0.182130 Eh
Sum of electronic and zero-point Energies -577.810914 Eh
Sum of electronic and thermal Energies -577.799710 Eh
Sum of electronic and thermal Enthalpies -577.798766 Eh
Sum of electronic and thermal Free Energies -577.847651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3363 -0.3032 0.0001 0.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2791 -75.5922 -94.8497 -0.9733 0.0012 -0.0009

Report data Creative Commons License
This HTML file Creative Commons License