GENERAL INFO

Title: 000009146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8262
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: -768.313799279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4909 0.4588 0.0003 0.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7502 -96.0539 -124.1763 -1.1123 -0.0010 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -768.313816284 Eh
Zero-point correction 0.249554 Eh
Thermal correction to Energy 0.262762 Eh
Thermal correction to Enthalpy 0.263706 Eh
Thermal correction to Gibbs Free Energy 0.210176 Eh
Sum of electronic and zero-point Energies -768.064262 Eh
Sum of electronic and thermal Energies -768.051054 Eh
Sum of electronic and thermal Enthalpies -768.050110 Eh
Sum of electronic and thermal Free Energies -768.103640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4958 0.4535 0.0003 0.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7761 -96.0160 -124.1768 -1.1094 -0.0011 0.0020

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