GENERAL INFO

Title: 000220635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7F5O
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: -768.388873557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3401 1.6621 -0.6666 2.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0430 -66.9787 -62.6128 -2.1386 2.9797 2.8102

JOB |

Energies

Energy Value Units
SCF Done: -768.388904024 Eh
Zero-point correction 0.120934 Eh
Thermal correction to Energy 0.132928 Eh
Thermal correction to Enthalpy 0.133873 Eh
Thermal correction to Gibbs Free Energy 0.082682 Eh
Sum of electronic and zero-point Energies -768.267970 Eh
Sum of electronic and thermal Energies -768.255976 Eh
Sum of electronic and thermal Enthalpies -768.255032 Eh
Sum of electronic and thermal Free Energies -768.306222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3303 -1.6133 0.8062 2.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1528 -66.6051 -63.0171 1.9142 -3.0242 3.1321

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