GENERAL INFO

Title: 000181462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 F 7 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: -926.269564439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1544 0.6258 1.4880 1.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6094 -72.4488 -65.6675 -0.3984 -0.2628 1.1161

JOB |

Energies

Energy Value Units
SCF Done: -926.269587875 Eh
Zero-point correction 0.054536 Eh
Thermal correction to Energy 0.065158 Eh
Thermal correction to Enthalpy 0.066103 Eh
Thermal correction to Gibbs Free Energy 0.017204 Eh
Sum of electronic and zero-point Energies -926.215052 Eh
Sum of electronic and thermal Energies -926.204429 Eh
Sum of electronic and thermal Enthalpies -926.203485 Eh
Sum of electronic and thermal Free Energies -926.252384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -0.5453 -1.5272 1.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6114 -72.6085 -65.4959 0.0211 -0.0312 0.7453

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