GENERAL INFO

Title: 000015153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 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: -213.542569063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2749 2.3260 0.0012 2.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.0879 -14.2239 -15.4072 -0.3427 0.0137 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -213.542569411 Eh
Zero-point correction 0.019540 Eh
Thermal correction to Energy 0.022650 Eh
Thermal correction to Enthalpy 0.023594 Eh
Thermal correction to Gibbs Free Energy -0.004644 Eh
Sum of electronic and zero-point Energies -213.523029 Eh
Sum of electronic and thermal Energies -213.519920 Eh
Sum of electronic and thermal Enthalpies -213.518975 Eh
Sum of electronic and thermal Free Energies -213.547213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2934 2.3237 0.0000 2.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.1178 -14.3436 -15.4071 -0.4022 0.0001 0.0006

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