GENERAL INFO

Title: 000006853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -500.709981683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5987 0.0003 0.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6786 -64.2650 -81.6671 -0.0001 0.0006 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -500.709981686 Eh
Zero-point correction 0.184844 Eh
Thermal correction to Energy 0.193932 Eh
Thermal correction to Enthalpy 0.194876 Eh
Thermal correction to Gibbs Free Energy 0.150619 Eh
Sum of electronic and zero-point Energies -500.525138 Eh
Sum of electronic and thermal Energies -500.516050 Eh
Sum of electronic and thermal Enthalpies -500.515105 Eh
Sum of electronic and thermal Free Energies -500.559363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5987 0.0003 0.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6786 -64.2771 -81.6671 -0.0001 0.0006 0.0010

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