GENERAL INFO

Title: 000009171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8237
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: -692.207261889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0941 -87.9622 -113.0347 -0.0374 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -692.207261514 Eh
Zero-point correction 0.237772 Eh
Thermal correction to Energy 0.250089 Eh
Thermal correction to Enthalpy 0.251034 Eh
Thermal correction to Gibbs Free Energy 0.199177 Eh
Sum of electronic and zero-point Energies -691.969490 Eh
Sum of electronic and thermal Energies -691.957172 Eh
Sum of electronic and thermal Enthalpies -691.956228 Eh
Sum of electronic and thermal Free Energies -692.008084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0939 -87.9624 -113.0348 0.0353 0.0002 0.0000

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