GENERAL INFO

Title: 000048905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 F 1 N 1 O 3
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: -995.959157480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6670 -0.8016 -0.0340 2.7851

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1917 -117.8187 -119.0342 -1.8455 1.2434 1.4517

JOB |

Energies

Energy Value Units
SCF Done: -995.959167800 Eh
Zero-point correction 0.242962 Eh
Thermal correction to Energy 0.260654 Eh
Thermal correction to Enthalpy 0.261598 Eh
Thermal correction to Gibbs Free Energy 0.195259 Eh
Sum of electronic and zero-point Energies -995.716206 Eh
Sum of electronic and thermal Energies -995.698514 Eh
Sum of electronic and thermal Enthalpies -995.697570 Eh
Sum of electronic and thermal Free Energies -995.763908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6574 0.8334 0.0069 2.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8113 -117.6855 -118.9165 2.0957 -1.3414 1.4076

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