GENERAL INFO

Title: 000137637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 F 3 N 1 O 1
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: -659.821927981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6509 -3.1648 -0.0131 5.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1410 -60.2585 -64.4545 0.1852 0.0079 0.0222

JOB |

Energies

Energy Value Units
SCF Done: -659.821925818 Eh
Zero-point correction 0.093918 Eh
Thermal correction to Energy 0.102486 Eh
Thermal correction to Enthalpy 0.103430 Eh
Thermal correction to Gibbs Free Energy 0.059850 Eh
Sum of electronic and zero-point Energies -659.728007 Eh
Sum of electronic and thermal Energies -659.719440 Eh
Sum of electronic and thermal Enthalpies -659.718496 Eh
Sum of electronic and thermal Free Energies -659.762075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6440 -3.1748 -0.0045 5.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8528 -60.5490 -64.4545 -0.4152 0.0108 0.0066

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