GENERAL INFO

Title: 000044310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -733.844979416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9464 0.0246 0.0044 0.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4078 -99.3206 -118.1878 0.9406 0.2084 -0.2090

JOB |

Energies

Energy Value Units
SCF Done: -733.844958607 Eh
Zero-point correction 0.310059 Eh
Thermal correction to Energy 0.325074 Eh
Thermal correction to Enthalpy 0.326018 Eh
Thermal correction to Gibbs Free Energy 0.268742 Eh
Sum of electronic and zero-point Energies -733.534899 Eh
Sum of electronic and thermal Energies -733.519884 Eh
Sum of electronic and thermal Enthalpies -733.518940 Eh
Sum of electronic and thermal Free Energies -733.576216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9454 0.0435 0.0049 0.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5813 -99.3586 -118.1884 0.9457 0.1992 -0.1714

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