GENERAL INFO

Title: 000009136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -692.197727888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0781 0.0000 0.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8887 -89.0421 -111.5063 -0.0001 1.6731 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -692.197730161 Eh
Zero-point correction 0.237646 Eh
Thermal correction to Energy 0.249854 Eh
Thermal correction to Enthalpy 0.250798 Eh
Thermal correction to Gibbs Free Energy 0.199480 Eh
Sum of electronic and zero-point Energies -691.960084 Eh
Sum of electronic and thermal Energies -691.947876 Eh
Sum of electronic and thermal Enthalpies -691.946932 Eh
Sum of electronic and thermal Free Energies -691.998251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0781 0.0000 0.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8742 -89.0399 -111.5209 -0.0001 -1.5671 -0.0002

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