GENERAL INFO

Title: 000015604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -539.966554310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3603 -0.9600 -0.0009 1.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9080 -70.9790 -87.8161 -1.2462 -0.0027 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -539.966538403 Eh
Zero-point correction 0.211779 Eh
Thermal correction to Energy 0.222699 Eh
Thermal correction to Enthalpy 0.223643 Eh
Thermal correction to Gibbs Free Energy 0.175236 Eh
Sum of electronic and zero-point Energies -539.754759 Eh
Sum of electronic and thermal Energies -539.743839 Eh
Sum of electronic and thermal Enthalpies -539.742895 Eh
Sum of electronic and thermal Free Energies -539.791302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3902 -0.9481 0.0009 1.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8649 -71.1435 -87.8159 1.2424 -0.0027 -0.0014

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