GENERAL INFO

Title: 000151244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 F 1 N 2 O 3
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: -591.004730721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3103 -3.5751 -0.4468 4.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7279 -58.1418 -56.2588 6.5587 -7.4767 -5.0885

JOB |

Energies

Energy Value Units
SCF Done: -591.004751137 Eh
Zero-point correction 0.123851 Eh
Thermal correction to Energy 0.134564 Eh
Thermal correction to Enthalpy 0.135509 Eh
Thermal correction to Gibbs Free Energy 0.086047 Eh
Sum of electronic and zero-point Energies -590.880900 Eh
Sum of electronic and thermal Energies -590.870187 Eh
Sum of electronic and thermal Enthalpies -590.869243 Eh
Sum of electronic and thermal Free Energies -590.918704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2098 3.5782 -0.9124 4.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3543 -57.7504 -58.0924 7.7832 6.0638 5.5192

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