GENERAL INFO

Title: 000002336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -768.340770875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0215 0.0331 0.0000 0.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2453 -96.9789 -124.0329 -0.0381 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -768.340781043 Eh
Zero-point correction 0.250582 Eh
Thermal correction to Energy 0.263499 Eh
Thermal correction to Enthalpy 0.264443 Eh
Thermal correction to Gibbs Free Energy 0.211720 Eh
Sum of electronic and zero-point Energies -768.090199 Eh
Sum of electronic and thermal Energies -768.077282 Eh
Sum of electronic and thermal Enthalpies -768.076338 Eh
Sum of electronic and thermal Free Energies -768.129061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0216 -0.0330 0.0000 0.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2452 -96.9790 -124.0331 0.0351 0.0000 -0.0002

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