GENERAL INFO

Title: 000078147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53336
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: -538.750002892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1422 0.0001 0.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7434 -68.5845 -88.8381 -0.0001 0.0005 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -538.750002893 Eh
Zero-point correction 0.189891 Eh
Thermal correction to Energy 0.199875 Eh
Thermal correction to Enthalpy 0.200819 Eh
Thermal correction to Gibbs Free Energy 0.154600 Eh
Sum of electronic and zero-point Energies -538.560112 Eh
Sum of electronic and thermal Energies -538.550128 Eh
Sum of electronic and thermal Enthalpies -538.549184 Eh
Sum of electronic and thermal Free Energies -538.595403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1422 0.0001 0.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7434 -68.5866 -88.8381 -0.0001 -0.0005 0.0005

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