GENERAL INFO

Title: 000187256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20
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: -925.348652153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9404 0.2284 0.0000 0.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7734 -123.9664 -149.6443 -1.0085 -0.0009 -0.0106

JOB |

Energies

Energy Value Units
SCF Done: -925.348645098 Eh
Zero-point correction 0.360851 Eh
Thermal correction to Energy 0.379550 Eh
Thermal correction to Enthalpy 0.380494 Eh
Thermal correction to Gibbs Free Energy 0.315399 Eh
Sum of electronic and zero-point Energies -924.987794 Eh
Sum of electronic and thermal Energies -924.969095 Eh
Sum of electronic and thermal Enthalpies -924.968151 Eh
Sum of electronic and thermal Free Energies -925.033247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9454 -0.2069 0.0000 0.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1104 -124.0273 -149.6445 0.8315 0.0001 0.0000

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