GENERAL INFO

Title: 000146516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 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: -626.653068056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3243 0.2458 -0.0007 1.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8673 -77.3499 -59.9649 6.1950 -0.0025 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -626.653088403 Eh
Zero-point correction 0.085233 Eh
Thermal correction to Energy 0.094353 Eh
Thermal correction to Enthalpy 0.095298 Eh
Thermal correction to Gibbs Free Energy 0.050573 Eh
Sum of electronic and zero-point Energies -626.567855 Eh
Sum of electronic and thermal Energies -626.558735 Eh
Sum of electronic and thermal Enthalpies -626.557791 Eh
Sum of electronic and thermal Free Energies -626.602516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3034 -0.3390 -0.0007 1.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7800 -76.4365 -59.9653 6.7837 0.0025 -0.0005

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