GENERAL INFO

Title: 000193480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 F 5 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: -1032.55209343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7758 0.0006 1.5511 4.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4215 -103.8822 -93.6058 -0.0023 1.1380 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1032.55208859 Eh
Zero-point correction 0.129529 Eh
Thermal correction to Energy 0.144958 Eh
Thermal correction to Enthalpy 0.145902 Eh
Thermal correction to Gibbs Free Energy 0.086040 Eh
Sum of electronic and zero-point Energies -1032.422560 Eh
Sum of electronic and thermal Energies -1032.407131 Eh
Sum of electronic and thermal Enthalpies -1032.406187 Eh
Sum of electronic and thermal Free Energies -1032.466048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7493 -0.0022 -1.6139 4.0819

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3917 -103.8822 -93.5063 -0.0006 -1.3910 0.0052

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