GENERAL INFO

Title: 000167535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 F 3 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: -451.093678978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2269 -2.1460 -0.0001 2.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5219 -31.0793 -32.6884 -2.6315 0.0014 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -451.093678422 Eh
Zero-point correction 0.030332 Eh
Thermal correction to Energy 0.035390 Eh
Thermal correction to Enthalpy 0.036334 Eh
Thermal correction to Gibbs Free Energy 0.001463 Eh
Sum of electronic and zero-point Energies -451.063347 Eh
Sum of electronic and thermal Energies -451.058289 Eh
Sum of electronic and thermal Enthalpies -451.057345 Eh
Sum of electronic and thermal Free Energies -451.092215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2434 2.1442 0.0002 2.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4532 -31.0949 -32.6884 -2.8046 -0.0006 0.0003

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