GENERAL INFO

Title: 000277377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13FO
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: -905.734884885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7944 -0.0034 -0.0035 3.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8042 -109.0857 -117.0861 -0.1479 -8.3558 -0.2694

JOB |

Energies

Energy Value Units
SCF Done: -905.734882822 Eh
Zero-point correction 0.258877 Eh
Thermal correction to Energy 0.274240 Eh
Thermal correction to Enthalpy 0.275184 Eh
Thermal correction to Gibbs Free Energy 0.216385 Eh
Sum of electronic and zero-point Energies -905.476005 Eh
Sum of electronic and thermal Energies -905.460643 Eh
Sum of electronic and thermal Enthalpies -905.459699 Eh
Sum of electronic and thermal Free Energies -905.518498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7943 0.0036 0.0109 3.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2179 -109.0772 -117.1272 -0.0296 -8.3914 0.0339

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