GENERAL INFO

Title: 000137664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 F 2 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: -543.414794667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9599 2.3994 -0.0001 3.0981

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5279 -51.1173 -56.4488 6.6807 0.0016 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -543.414791190 Eh
Zero-point correction 0.090957 Eh
Thermal correction to Energy 0.099223 Eh
Thermal correction to Enthalpy 0.100167 Eh
Thermal correction to Gibbs Free Energy 0.057581 Eh
Sum of electronic and zero-point Energies -543.323834 Eh
Sum of electronic and thermal Energies -543.315568 Eh
Sum of electronic and thermal Enthalpies -543.314624 Eh
Sum of electronic and thermal Free Energies -543.357210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8990 2.4479 -0.0001 3.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9667 -50.5133 -56.4489 6.2950 0.0017 0.0010

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