GENERAL INFO

Title: 000079691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 F 4 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: -832.808661407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9401 -0.9596 0.0000 2.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9298 -76.6180 -67.4212 0.4974 0.0003 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -832.808662686 Eh
Zero-point correction 0.066449 Eh
Thermal correction to Energy 0.077285 Eh
Thermal correction to Enthalpy 0.078229 Eh
Thermal correction to Gibbs Free Energy 0.028388 Eh
Sum of electronic and zero-point Energies -832.742214 Eh
Sum of electronic and thermal Energies -832.731378 Eh
Sum of electronic and thermal Enthalpies -832.730433 Eh
Sum of electronic and thermal Free Energies -832.780275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9265 -0.9865 0.0000 2.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0278 -76.5985 -67.4212 0.6632 0.0002 -0.0009

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