GENERAL INFO

Title: 000140331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8
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: -537.416508161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0744 -0.0001 0.0010 1.0744

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2132 -70.1596 -86.6418 -0.0029 -0.0035 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -537.416508161 Eh
Zero-point correction 0.162134 Eh
Thermal correction to Energy 0.173469 Eh
Thermal correction to Enthalpy 0.174413 Eh
Thermal correction to Gibbs Free Energy 0.125123 Eh
Sum of electronic and zero-point Energies -537.254374 Eh
Sum of electronic and thermal Energies -537.243039 Eh
Sum of electronic and thermal Enthalpies -537.242095 Eh
Sum of electronic and thermal Free Energies -537.291385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0744 0.0002 0.0010 1.0744

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2601 -70.1596 -86.6418 -0.0006 -0.0036 0.0040

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