GENERAL INFO

Title: 000263300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13FO2
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: -980.893819100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8693 -5.6974 0.6384 5.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8998 -122.2752 -125.7639 7.8300 -8.7962 1.9762

JOB |

Energies

Energy Value Units
SCF Done: -980.893796878 Eh
Zero-point correction 0.263475 Eh
Thermal correction to Energy 0.280702 Eh
Thermal correction to Enthalpy 0.281646 Eh
Thermal correction to Gibbs Free Energy 0.218416 Eh
Sum of electronic and zero-point Energies -980.630322 Eh
Sum of electronic and thermal Energies -980.613095 Eh
Sum of electronic and thermal Enthalpies -980.612150 Eh
Sum of electronic and thermal Free Energies -980.675381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8016 5.7401 -0.1752 5.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9739 -122.7676 -125.1686 -8.6972 8.0366 2.1786

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