GENERAL INFO

Title: 000068040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 F 1 N 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: -422.395737383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8762 -0.1845 -3.0506 3.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6001 -42.8144 -37.9728 -0.1802 -1.6034 0.1252

JOB |

Energies

Energy Value Units
SCF Done: -422.395737488 Eh
Zero-point correction 0.096942 Eh
Thermal correction to Energy 0.103727 Eh
Thermal correction to Enthalpy 0.104671 Eh
Thermal correction to Gibbs Free Energy 0.064877 Eh
Sum of electronic and zero-point Energies -422.298795 Eh
Sum of electronic and thermal Energies -422.292011 Eh
Sum of electronic and thermal Enthalpies -422.291066 Eh
Sum of electronic and thermal Free Energies -422.330861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8631 -0.2124 3.0568 3.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9076 -42.8099 -38.0199 0.1911 -1.2579 -0.1825

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