GENERAL INFO

Title: 000256718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10FNO2
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: -577.065172726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2117 -1.0829 1.8360 3.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3703 -67.6871 -73.7533 -5.8225 6.0213 0.7063

JOB |

Energies

Energy Value Units
SCF Done: -577.065187889 Eh
Zero-point correction 0.161119 Eh
Thermal correction to Energy 0.173821 Eh
Thermal correction to Enthalpy 0.174765 Eh
Thermal correction to Gibbs Free Energy 0.121231 Eh
Sum of electronic and zero-point Energies -576.904069 Eh
Sum of electronic and thermal Energies -576.891367 Eh
Sum of electronic and thermal Enthalpies -576.890422 Eh
Sum of electronic and thermal Free Energies -576.943957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4340 -2.7116 -0.1664 3.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7230 -75.6479 -68.8799 1.1644 3.8027 -1.4799

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