GENERAL INFO

Title: 000094347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22
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: -926.466216536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0079 -0.7813 -0.2105 0.8092

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9920 -123.2398 -152.4184 0.0987 -0.1982 7.6261

JOB |

Energies

Energy Value Units
SCF Done: -926.466170982 Eh
Zero-point correction 0.378087 Eh
Thermal correction to Energy 0.399948 Eh
Thermal correction to Enthalpy 0.400892 Eh
Thermal correction to Gibbs Free Energy 0.321683 Eh
Sum of electronic and zero-point Energies -926.088083 Eh
Sum of electronic and thermal Energies -926.066223 Eh
Sum of electronic and thermal Enthalpies -926.065279 Eh
Sum of electronic and thermal Free Energies -926.144488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.8090 0.0120 0.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9915 -121.3835 -154.2885 0.0004 0.0020 -0.2112

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