GENERAL INFO

Title: 000146714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14
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: -693.399822835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0983 0.0000 -0.0004 0.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3936 -88.8462 -112.0582 0.0002 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -693.399822843 Eh
Zero-point correction 0.258032 Eh
Thermal correction to Energy 0.271741 Eh
Thermal correction to Enthalpy 0.272685 Eh
Thermal correction to Gibbs Free Energy 0.218728 Eh
Sum of electronic and zero-point Energies -693.141791 Eh
Sum of electronic and thermal Energies -693.128082 Eh
Sum of electronic and thermal Enthalpies -693.127138 Eh
Sum of electronic and thermal Free Energies -693.181095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0983 0.0000 0.0004 0.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3817 -88.8461 -112.0582 0.0000 -0.0002 0.0001

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