GENERAL INFO

Title: 000238409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9F5O
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: -845.685123480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1741 -1.3370 -1.2049 3.6489

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3059 -78.7703 -78.3562 -0.0696 -1.8860 -2.8606

JOB |

Energies

Energy Value Units
SCF Done: -845.685116730 Eh
Zero-point correction 0.153101 Eh
Thermal correction to Energy 0.167575 Eh
Thermal correction to Enthalpy 0.168520 Eh
Thermal correction to Gibbs Free Energy 0.109755 Eh
Sum of electronic and zero-point Energies -845.532016 Eh
Sum of electronic and thermal Energies -845.517541 Eh
Sum of electronic and thermal Enthalpies -845.516597 Eh
Sum of electronic and thermal Free Energies -845.575361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1734 -1.4132 1.1166 3.6489

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1874 -79.1969 -78.0337 0.1138 -1.8818 2.8528

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