GENERAL INFO

Title: 000010004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 F 1 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: -367.208638422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0764 2.5003 0.9042 2.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3536 -35.2134 -36.7215 4.3185 4.4164 3.1775

JOB |

Energies

Energy Value Units
SCF Done: -367.208639174 Eh
Zero-point correction 0.080776 Eh
Thermal correction to Energy 0.087181 Eh
Thermal correction to Enthalpy 0.088126 Eh
Thermal correction to Gibbs Free Energy 0.049655 Eh
Sum of electronic and zero-point Energies -367.127863 Eh
Sum of electronic and thermal Energies -367.121458 Eh
Sum of electronic and thermal Enthalpies -367.120514 Eh
Sum of electronic and thermal Free Energies -367.158985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9292 -1.7811 2.0476 2.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2151 -38.7643 -33.5559 0.7427 -6.1926 -1.4554

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