GENERAL INFO

Title: 000237239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6FNO
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: -499.568906620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9397 4.2884 -0.0014 4.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3695 -49.1964 -60.1592 -9.2818 0.0027 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -499.568906093 Eh
Zero-point correction 0.116662 Eh
Thermal correction to Energy 0.124966 Eh
Thermal correction to Enthalpy 0.125911 Eh
Thermal correction to Gibbs Free Energy 0.083090 Eh
Sum of electronic and zero-point Energies -499.452244 Eh
Sum of electronic and thermal Energies -499.443940 Eh
Sum of electronic and thermal Enthalpies -499.442995 Eh
Sum of electronic and thermal Free Energies -499.485816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0285 4.2680 0.0014 4.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9901 -49.5509 -60.1592 9.5878 0.0026 0.0005

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