GENERAL INFO

Title: 000104523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 F 3 N 1 O 2
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: -1044.22221339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2765 2.4077 0.0905 9.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1570 -128.4788 -116.7375 -8.3736 0.7161 -0.2880

JOB |

Energies

Energy Value Units
SCF Done: -1044.22216141 Eh
Zero-point correction 0.234820 Eh
Thermal correction to Energy 0.252115 Eh
Thermal correction to Enthalpy 0.253060 Eh
Thermal correction to Gibbs Free Energy 0.189165 Eh
Sum of electronic and zero-point Energies -1043.987341 Eh
Sum of electronic and thermal Energies -1043.970046 Eh
Sum of electronic and thermal Enthalpies -1043.969102 Eh
Sum of electronic and thermal Free Energies -1044.032997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1856 -2.7271 0.2139 9.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8213 -129.3583 -116.7653 -7.9712 -0.4271 0.7206

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