GENERAL INFO

Title: 000062356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 F 5 O 2
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: -763.830596757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0160 -1.9095 -1.0607 2.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7650 -54.3103 -58.2154 -5.6949 -4.8520 -0.3207

JOB |

Energies

Energy Value Units
SCF Done: -763.830580296 Eh
Zero-point correction 0.046480 Eh
Thermal correction to Energy 0.056105 Eh
Thermal correction to Enthalpy 0.057049 Eh
Thermal correction to Gibbs Free Energy 0.010343 Eh
Sum of electronic and zero-point Energies -763.784100 Eh
Sum of electronic and thermal Energies -763.774475 Eh
Sum of electronic and thermal Enthalpies -763.773531 Eh
Sum of electronic and thermal Free Energies -763.820237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7631 -2.3752 0.2933 2.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4016 -53.5286 -57.2806 7.5266 -2.5245 1.2304

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