GENERAL INFO

Title: 000270792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O
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: -806.600721938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4048 3.6991 -0.0171 3.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5351 -111.2006 -121.5952 -8.5687 -0.1037 0.0208

JOB |

Energies

Energy Value Units
SCF Done: -806.600722265 Eh
Zero-point correction 0.267902 Eh
Thermal correction to Energy 0.282691 Eh
Thermal correction to Enthalpy 0.283635 Eh
Thermal correction to Gibbs Free Energy 0.227020 Eh
Sum of electronic and zero-point Energies -806.332820 Eh
Sum of electronic and thermal Energies -806.318031 Eh
Sum of electronic and thermal Enthalpies -806.317087 Eh
Sum of electronic and thermal Free Energies -806.373703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3554 -3.7174 0.0011 3.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3512 -111.4234 -121.5959 8.4147 -0.0005 -0.0016

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