GENERAL INFO

Title: 000123032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 14
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: -997.910372893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0188 0.0000 0.0002 0.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5204 -124.1937 -159.2180 0.0000 -0.0010 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -997.910372894 Eh
Zero-point correction 0.310145 Eh
Thermal correction to Energy 0.326591 Eh
Thermal correction to Enthalpy 0.327535 Eh
Thermal correction to Gibbs Free Energy 0.266986 Eh
Sum of electronic and zero-point Energies -997.600228 Eh
Sum of electronic and thermal Energies -997.583782 Eh
Sum of electronic and thermal Enthalpies -997.582837 Eh
Sum of electronic and thermal Free Energies -997.643387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0188 0.0000 0.0002 0.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5202 -124.1937 -159.2180 0.0000 0.0010 0.0010

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