GENERAL INFO

Title: 000013351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10090
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: -422.482450894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4643 -2.7435 1.6540 3.2370

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1857 -43.4444 -40.8970 6.5257 1.8044 0.6740

JOB |

Energies

Energy Value Units
SCF Done: -422.482475335 Eh
Zero-point correction 0.096753 Eh
Thermal correction to Energy 0.104686 Eh
Thermal correction to Enthalpy 0.105631 Eh
Thermal correction to Gibbs Free Energy 0.063767 Eh
Sum of electronic and zero-point Energies -422.385723 Eh
Sum of electronic and thermal Energies -422.377789 Eh
Sum of electronic and thermal Enthalpies -422.376845 Eh
Sum of electronic and thermal Free Energies -422.418708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3028 -2.8958 -1.4146 3.2370

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1019 -44.4857 -41.0137 -5.9610 2.1771 -0.0954

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