GENERAL INFO

Title: 000059154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 F 4 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: -972.473342265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0212 2.7565 0.0000 4.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7577 -97.2469 -105.0347 -4.4960 -0.0003 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -972.473342848 Eh
Zero-point correction 0.155443 Eh
Thermal correction to Energy 0.169349 Eh
Thermal correction to Enthalpy 0.170293 Eh
Thermal correction to Gibbs Free Energy 0.114286 Eh
Sum of electronic and zero-point Energies -972.317900 Eh
Sum of electronic and thermal Energies -972.303994 Eh
Sum of electronic and thermal Enthalpies -972.303050 Eh
Sum of electronic and thermal Free Energies -972.359056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0405 2.7281 0.0000 4.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4065 -97.0057 -105.0347 3.9110 -0.0001 0.0019

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