GENERAL INFO

Title: 000157703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -920.532531705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3915 -111.5572 -146.3070 -0.0001 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -920.532531698 Eh
Zero-point correction 0.273377 Eh
Thermal correction to Energy 0.288259 Eh
Thermal correction to Enthalpy 0.289204 Eh
Thermal correction to Gibbs Free Energy 0.232306 Eh
Sum of electronic and zero-point Energies -920.259154 Eh
Sum of electronic and thermal Energies -920.244272 Eh
Sum of electronic and thermal Enthalpies -920.243328 Eh
Sum of electronic and thermal Free Energies -920.300225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3915 -111.5572 -146.3070 0.0001 -0.0001 -0.0002

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