GENERAL INFO

Title: 000157428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95045
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: -925.338413934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7361 0.3685 0.0055 0.8232

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6588 -123.8357 -149.5405 1.1835 0.0846 0.1129

JOB |

Energies

Energy Value Units
SCF Done: -925.338410588 Eh
Zero-point correction 0.360933 Eh
Thermal correction to Energy 0.379666 Eh
Thermal correction to Enthalpy 0.380610 Eh
Thermal correction to Gibbs Free Energy 0.315604 Eh
Sum of electronic and zero-point Energies -924.977477 Eh
Sum of electronic and thermal Energies -924.958745 Eh
Sum of electronic and thermal Enthalpies -924.957800 Eh
Sum of electronic and thermal Free Energies -925.022806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7501 -0.3384 0.0019 0.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7813 -123.9754 -149.5424 0.9480 -0.0038 -0.0010

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