GENERAL INFO

Title: 000257708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8F8O
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: -1144.36253467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5429 -2.7201 -1.4135 5.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3923 -94.5500 -92.5705 -3.7054 -2.7834 1.2452

JOB |

Energies

Energy Value Units
SCF Done: -1144.36255440 Eh
Zero-point correction 0.151115 Eh
Thermal correction to Energy 0.168183 Eh
Thermal correction to Enthalpy 0.169128 Eh
Thermal correction to Gibbs Free Energy 0.107669 Eh
Sum of electronic and zero-point Energies -1144.211439 Eh
Sum of electronic and thermal Energies -1144.194371 Eh
Sum of electronic and thermal Enthalpies -1144.193427 Eh
Sum of electronic and thermal Free Energies -1144.254885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4453 -2.5322 1.9654 5.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6920 -94.6009 -92.0667 3.3770 -3.4078 -1.0224

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