GENERAL INFO

Title: 000068182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -530.828577516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3129 -0.1052 -1.4860 4.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0124 -46.4427 -49.4081 0.0069 -0.8873 -0.1895

JOB |

Energies

Energy Value Units
SCF Done: -530.828570997 Eh
Zero-point correction 0.108142 Eh
Thermal correction to Energy 0.117579 Eh
Thermal correction to Enthalpy 0.118523 Eh
Thermal correction to Gibbs Free Energy 0.074134 Eh
Sum of electronic and zero-point Energies -530.720429 Eh
Sum of electronic and thermal Energies -530.710992 Eh
Sum of electronic and thermal Enthalpies -530.710048 Eh
Sum of electronic and thermal Free Energies -530.754437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3418 -0.0161 1.4029 4.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3022 -46.4309 -49.4092 -0.0512 -1.1166 0.0234

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