GENERAL INFO

Title: 000067958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 F 3 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: -643.798068951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3234 -0.9726 0.0074 5.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9441 -50.3105 -66.2907 3.5668 -0.0035 -0.0111

JOB |

Energies

Energy Value Units
SCF Done: -643.798068129 Eh
Zero-point correction 0.105445 Eh
Thermal correction to Energy 0.114856 Eh
Thermal correction to Enthalpy 0.115800 Eh
Thermal correction to Gibbs Free Energy 0.070529 Eh
Sum of electronic and zero-point Energies -643.692623 Eh
Sum of electronic and thermal Energies -643.683212 Eh
Sum of electronic and thermal Enthalpies -643.682268 Eh
Sum of electronic and thermal Free Energies -643.727539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3320 0.9243 -0.0001 5.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6188 -50.4278 -66.2907 -3.6226 -0.0038 0.0025

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