GENERAL INFO

Title: 000067937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 F 1 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: -292.064141477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2445 1.4465 -0.2736 3.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3672 -29.1578 -30.2023 -0.1666 -1.4103 -2.0176

JOB |

Energies

Energy Value Units
SCF Done: -292.064148366 Eh
Zero-point correction 0.075820 Eh
Thermal correction to Energy 0.081533 Eh
Thermal correction to Enthalpy 0.082477 Eh
Thermal correction to Gibbs Free Energy 0.046422 Eh
Sum of electronic and zero-point Energies -291.988329 Eh
Sum of electronic and thermal Energies -291.982615 Eh
Sum of electronic and thermal Enthalpies -291.981671 Eh
Sum of electronic and thermal Free Energies -292.017726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3512 -0.7980 0.9096 3.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9202 -31.5994 -27.6995 1.1529 0.8120 -0.8477

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