GENERAL INFO

Title: 000276075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14F4
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: -787.920414684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7967 3.6212 -1.9335 5.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7121 -82.9945 -84.4415 4.5421 -0.1028 -1.0901

JOB |

Energies

Energy Value Units
SCF Done: -787.920400901 Eh
Zero-point correction 0.219435 Eh
Thermal correction to Energy 0.235456 Eh
Thermal correction to Enthalpy 0.236400 Eh
Thermal correction to Gibbs Free Energy 0.174225 Eh
Sum of electronic and zero-point Energies -787.700966 Eh
Sum of electronic and thermal Energies -787.684945 Eh
Sum of electronic and thermal Enthalpies -787.684001 Eh
Sum of electronic and thermal Free Energies -787.746176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3575 4.6946 -1.9156 5.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0814 -86.4405 -84.3015 4.2338 -0.3236 -1.0446

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