GENERAL INFO

Title: 000264416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H16
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: -922.925536719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3640 0.0000 -0.0198 0.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9644 -130.7587 -135.9231 -0.0014 2.2287 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -922.925537787 Eh
Zero-point correction 0.316387 Eh
Thermal correction to Energy 0.332741 Eh
Thermal correction to Enthalpy 0.333685 Eh
Thermal correction to Gibbs Free Energy 0.272654 Eh
Sum of electronic and zero-point Energies -922.609151 Eh
Sum of electronic and thermal Energies -922.592797 Eh
Sum of electronic and thermal Enthalpies -922.591853 Eh
Sum of electronic and thermal Free Energies -922.652884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3640 0.0000 0.0190 0.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9681 -130.7587 -135.9334 0.0000 -2.1869 -0.0007

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