GENERAL INFO

Title: 000136307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69731
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: -530.826665400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4811 1.2430 -1.3960 2.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8633 -44.9376 -45.7634 1.1403 5.4653 1.7532

JOB |

Energies

Energy Value Units
SCF Done: -530.826655546 Eh
Zero-point correction 0.110771 Eh
Thermal correction to Energy 0.119731 Eh
Thermal correction to Enthalpy 0.120675 Eh
Thermal correction to Gibbs Free Energy 0.076023 Eh
Sum of electronic and zero-point Energies -530.715885 Eh
Sum of electronic and thermal Energies -530.706925 Eh
Sum of electronic and thermal Enthalpies -530.705980 Eh
Sum of electronic and thermal Free Energies -530.750632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4888 1.1649 -1.4539 2.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7162 -44.7454 -46.1376 1.5987 5.5359 1.6522

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