GENERAL INFO

Title: 000007080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3105
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: -692.192462506 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
-87.5165 -88.2090 -113.1658 0.0000 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -692.192462506 Eh
Zero-point correction 0.236943 Eh
Thermal correction to Energy 0.249247 Eh
Thermal correction to Enthalpy 0.250191 Eh
Thermal correction to Gibbs Free Energy 0.198542 Eh
Sum of electronic and zero-point Energies -691.955519 Eh
Sum of electronic and thermal Energies -691.943216 Eh
Sum of electronic and thermal Enthalpies -691.942272 Eh
Sum of electronic and thermal Free Energies -691.993920 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
-87.5165 -88.2090 -113.1658 0.0000 0.0000 0.0001

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