GENERAL INFO

Title: 000287398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184853
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: -806.526679815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5455 -0.0156 0.0003 6.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9211 -99.2211 -105.9601 0.1232 -0.0158 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -806.526679793 Eh
Zero-point correction 0.265344 Eh
Thermal correction to Energy 0.279867 Eh
Thermal correction to Enthalpy 0.280811 Eh
Thermal correction to Gibbs Free Energy 0.222957 Eh
Sum of electronic and zero-point Energies -806.261335 Eh
Sum of electronic and thermal Energies -806.246813 Eh
Sum of electronic and thermal Enthalpies -806.245868 Eh
Sum of electronic and thermal Free Energies -806.303722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5455 0.0007 0.0003 6.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4326 -99.2208 -105.9601 0.0055 0.0155 0.0021

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