GENERAL INFO

Title: 000006409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 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: -452.315967188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1564 1.4173 1.3098 2.2497

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1019 -32.2487 -32.7096 -0.3477 -3.4309 -1.4265

JOB |

Energies

Energy Value Units
SCF Done: -452.315985393 Eh
Zero-point correction 0.054400 Eh
Thermal correction to Energy 0.060598 Eh
Thermal correction to Enthalpy 0.061542 Eh
Thermal correction to Gibbs Free Energy 0.024308 Eh
Sum of electronic and zero-point Energies -452.261585 Eh
Sum of electronic and thermal Energies -452.255387 Eh
Sum of electronic and thermal Enthalpies -452.254443 Eh
Sum of electronic and thermal Free Energies -452.291677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2092 1.1005 -1.5452 2.2497

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7000 -31.6426 -33.7239 -0.6426 -3.6610 1.0660

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