GENERAL INFO

Title: 000067450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -844.419163676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6253 -104.6946 -135.2666 0.0000 -0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -844.419163691 Eh
Zero-point correction 0.261172 Eh
Thermal correction to Energy 0.275309 Eh
Thermal correction to Enthalpy 0.276253 Eh
Thermal correction to Gibbs Free Energy 0.220618 Eh
Sum of electronic and zero-point Energies -844.157992 Eh
Sum of electronic and thermal Energies -844.143855 Eh
Sum of electronic and thermal Enthalpies -844.142911 Eh
Sum of electronic and thermal Free Energies -844.198545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6252 -104.6946 -135.2665 -0.0001 0.0004 -0.0001

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