GENERAL INFO

Title: 000009797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 16
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: -1151.32440583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2243 -147.4729 -178.7892 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1151.32440583 Eh
Zero-point correction 0.354923 Eh
Thermal correction to Energy 0.374026 Eh
Thermal correction to Enthalpy 0.374971 Eh
Thermal correction to Gibbs Free Energy 0.309261 Eh
Sum of electronic and zero-point Energies -1150.969483 Eh
Sum of electronic and thermal Energies -1150.950379 Eh
Sum of electronic and thermal Enthalpies -1150.949435 Eh
Sum of electronic and thermal Free Energies -1151.015145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2243 -147.4728 -178.7892 0.0000 0.0000 0.0000

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