GENERAL INFO

Title: 000015509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18
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: -924.151844828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2653 -0.0082 0.0021 0.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3867 -120.1672 -149.5357 3.7671 -0.0825 0.2701

JOB |

Energies

Energy Value Units
SCF Done: -924.151824193 Eh
Zero-point correction 0.338342 Eh
Thermal correction to Energy 0.356945 Eh
Thermal correction to Enthalpy 0.357890 Eh
Thermal correction to Gibbs Free Energy 0.291759 Eh
Sum of electronic and zero-point Energies -923.813482 Eh
Sum of electronic and thermal Energies -923.794879 Eh
Sum of electronic and thermal Enthalpies -923.793935 Eh
Sum of electronic and thermal Free Energies -923.860065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2654 -0.0018 0.0014 0.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2128 -120.3395 -149.5389 3.5747 -0.0105 -0.0006

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