GENERAL INFO

Title: 000108404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 F 5 O 2
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: -804.256956558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9679 -0.2210 -2.9625 4.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6387 -59.7499 -62.2228 2.5276 5.3157 -2.4622

JOB |

Energies

Energy Value Units
SCF Done: -804.256960897 Eh
Zero-point correction 0.095927 Eh
Thermal correction to Energy 0.107986 Eh
Thermal correction to Enthalpy 0.108930 Eh
Thermal correction to Gibbs Free Energy 0.057284 Eh
Sum of electronic and zero-point Energies -804.161034 Eh
Sum of electronic and thermal Energies -804.148975 Eh
Sum of electronic and thermal Enthalpies -804.148031 Eh
Sum of electronic and thermal Free Energies -804.199677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0518 -0.1472 -2.8807 4.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6938 -59.8776 -62.5560 2.3594 4.9016 -2.7109

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