GENERAL INFO

Title: 000181017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106412
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: -997.882780174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2124 0.0000 0.0000 1.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4965 -123.3534 -159.3711 0.0000 0.0013 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -997.882780173 Eh
Zero-point correction 0.308416 Eh
Thermal correction to Energy 0.325100 Eh
Thermal correction to Enthalpy 0.326044 Eh
Thermal correction to Gibbs Free Energy 0.264903 Eh
Sum of electronic and zero-point Energies -997.574364 Eh
Sum of electronic and thermal Energies -997.557680 Eh
Sum of electronic and thermal Enthalpies -997.556736 Eh
Sum of electronic and thermal Free Energies -997.617877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2124 0.0000 0.0000 1.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4923 -123.3534 -159.3711 0.0000 0.0013 0.0001

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