GENERAL INFO

Title: 000073770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43196
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: -543.423434077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0416 0.2797 0.0002 2.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5111 -53.4182 -56.4538 -4.0971 -0.0002 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -543.423432817 Eh
Zero-point correction 0.090966 Eh
Thermal correction to Energy 0.099164 Eh
Thermal correction to Enthalpy 0.100108 Eh
Thermal correction to Gibbs Free Energy 0.057634 Eh
Sum of electronic and zero-point Energies -543.332466 Eh
Sum of electronic and thermal Energies -543.324269 Eh
Sum of electronic and thermal Enthalpies -543.323325 Eh
Sum of electronic and thermal Free Energies -543.365798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0384 0.3023 0.0002 2.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4871 -53.5288 -56.4539 -4.3297 -0.0003 -0.0006

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