GENERAL INFO

Title: 000136031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10
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: -538.698298146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0561 -0.8192 0.0187 0.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4498 -69.9984 -88.9904 0.1748 -0.0110 -0.3770

JOB |

Energies

Energy Value Units
SCF Done: -538.698261055 Eh
Zero-point correction 0.189844 Eh
Thermal correction to Energy 0.199733 Eh
Thermal correction to Enthalpy 0.200678 Eh
Thermal correction to Gibbs Free Energy 0.154637 Eh
Sum of electronic and zero-point Energies -538.508417 Eh
Sum of electronic and thermal Energies -538.498528 Eh
Sum of electronic and thermal Enthalpies -538.497584 Eh
Sum of electronic and thermal Free Energies -538.543624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.8213 -0.0015 0.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4389 -70.0276 -88.9971 0.0008 -0.0054 -0.0134

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