GENERAL INFO

Title: 000077443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 F 5 O 1
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: -650.629274735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2187 -0.0216 1.8003 1.8137

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6976 -45.8217 -41.8755 -0.1555 -2.7180 -0.0527

JOB |

Energies

Energy Value Units
SCF Done: -650.629264166 Eh
Zero-point correction 0.038002 Eh
Thermal correction to Energy 0.045588 Eh
Thermal correction to Enthalpy 0.046533 Eh
Thermal correction to Gibbs Free Energy 0.003914 Eh
Sum of electronic and zero-point Energies -650.591262 Eh
Sum of electronic and thermal Energies -650.583676 Eh
Sum of electronic and thermal Enthalpies -650.582731 Eh
Sum of electronic and thermal Free Energies -650.625351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2207 -0.1910 1.7900 1.8137

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6943 -45.7831 -41.9898 0.0899 -2.7051 -0.3985

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