GENERAL INFO

Title: 000207135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 F 1 N 1 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: -766.409382776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8365 -2.8628 1.3877 4.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4199 -89.7101 -89.4381 5.0926 5.2737 5.1071

JOB |

Energies

Energy Value Units
SCF Done: -766.409374035 Eh
Zero-point correction 0.187449 Eh
Thermal correction to Energy 0.200594 Eh
Thermal correction to Enthalpy 0.201538 Eh
Thermal correction to Gibbs Free Energy 0.146515 Eh
Sum of electronic and zero-point Energies -766.221925 Eh
Sum of electronic and thermal Energies -766.208780 Eh
Sum of electronic and thermal Enthalpies -766.207836 Eh
Sum of electronic and thermal Free Energies -766.262859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8212 -2.7871 1.5621 4.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0070 -89.3682 -89.7401 4.9719 5.1812 5.3119

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