GENERAL INFO

Title: 000142855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16
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: -922.847863203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0007 1.4151 1.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2332 -143.2347 -131.2084 0.0003 0.0004 0.0069

JOB |

Energies

Energy Value Units
SCF Done: -922.847863196 Eh
Zero-point correction 0.315124 Eh
Thermal correction to Energy 0.331932 Eh
Thermal correction to Enthalpy 0.332876 Eh
Thermal correction to Gibbs Free Energy 0.272078 Eh
Sum of electronic and zero-point Energies -922.532739 Eh
Sum of electronic and thermal Energies -922.515931 Eh
Sum of electronic and thermal Enthalpies -922.514987 Eh
Sum of electronic and thermal Free Energies -922.575785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.4151 1.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2332 -143.2347 -131.1975 -0.0001 0.0003 0.0005

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