GENERAL INFO

Title: 000238410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9F7O
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: -1045.20130993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6822 1.3724 0.5028 3.0545

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2346 -89.4806 -90.6043 -0.9513 3.3448 -3.6438

JOB |

Energies

Energy Value Units
SCF Done: -1045.20132768 Eh
Zero-point correction 0.159790 Eh
Thermal correction to Energy 0.176219 Eh
Thermal correction to Enthalpy 0.177164 Eh
Thermal correction to Gibbs Free Energy 0.115161 Eh
Sum of electronic and zero-point Energies -1045.041538 Eh
Sum of electronic and thermal Energies -1045.025108 Eh
Sum of electronic and thermal Enthalpies -1045.024164 Eh
Sum of electronic and thermal Free Energies -1045.086167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6791 -1.3621 0.5451 3.0545

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2751 -89.2970 -90.8626 -1.1088 -3.2672 3.6217

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