GENERAL INFO

Title: 000012549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12697
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: -924.092757444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0011 0.1945 0.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0611 -126.3425 -124.4835 7.7607 -0.0162 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -924.092818212 Eh
Zero-point correction 0.336712 Eh
Thermal correction to Energy 0.355382 Eh
Thermal correction to Enthalpy 0.356327 Eh
Thermal correction to Gibbs Free Energy 0.289152 Eh
Sum of electronic and zero-point Energies -923.756106 Eh
Sum of electronic and thermal Energies -923.737436 Eh
Sum of electronic and thermal Enthalpies -923.736492 Eh
Sum of electronic and thermal Free Energies -923.803667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1951 0.0002 0.0003 0.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4859 -128.9020 -138.5020 0.0178 -0.0420 9.5571

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