GENERAL INFO

Title: 000164559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 14
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: -921.738585725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.9723 0.0000 0.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8120 -116.5530 -148.4890 0.0002 -0.0005 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -921.738585725 Eh
Zero-point correction 0.295740 Eh
Thermal correction to Energy 0.311769 Eh
Thermal correction to Enthalpy 0.312713 Eh
Thermal correction to Gibbs Free Energy 0.252812 Eh
Sum of electronic and zero-point Energies -921.442846 Eh
Sum of electronic and thermal Energies -921.426817 Eh
Sum of electronic and thermal Enthalpies -921.425873 Eh
Sum of electronic and thermal Free Energies -921.485773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.9723 0.0000 0.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8119 -116.5384 -148.4890 0.0000 0.0005 -0.0004

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