GENERAL INFO

Title: 000095264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 F 1 N 2 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: -551.393005841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5526 2.3917 -0.0127 2.8515

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8490 -53.6411 -55.0008 5.5996 0.0262 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -551.393004699 Eh
Zero-point correction 0.079660 Eh
Thermal correction to Energy 0.087437 Eh
Thermal correction to Enthalpy 0.088382 Eh
Thermal correction to Gibbs Free Energy 0.046337 Eh
Sum of electronic and zero-point Energies -551.313345 Eh
Sum of electronic and thermal Energies -551.305567 Eh
Sum of electronic and thermal Enthalpies -551.304623 Eh
Sum of electronic and thermal Free Energies -551.346667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5709 2.3797 0.0127 2.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7559 -53.7719 -55.0008 -5.7521 0.0257 -0.0002

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