GENERAL INFO

Title: 000123531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91251
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: -768.289292101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9987 0.0374 0.0001 1.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3929 -97.5225 -124.2504 -0.0682 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -768.289289179 Eh
Zero-point correction 0.248860 Eh
Thermal correction to Energy 0.262109 Eh
Thermal correction to Enthalpy 0.263053 Eh
Thermal correction to Gibbs Free Energy 0.209613 Eh
Sum of electronic and zero-point Energies -768.040430 Eh
Sum of electronic and thermal Energies -768.027180 Eh
Sum of electronic and thermal Enthalpies -768.026236 Eh
Sum of electronic and thermal Free Energies -768.079676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9990 -0.0138 0.0001 1.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4755 -97.5232 -124.2504 -0.0256 0.0004 -0.0001

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