GENERAL INFO

Title: 000244435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149241
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: -499.569591217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1317 -5.7403 0.0010 5.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0515 -56.0369 -60.2022 -6.5913 0.0023 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -499.569592324 Eh
Zero-point correction 0.116657 Eh
Thermal correction to Energy 0.124937 Eh
Thermal correction to Enthalpy 0.125882 Eh
Thermal correction to Gibbs Free Energy 0.083127 Eh
Sum of electronic and zero-point Energies -499.452936 Eh
Sum of electronic and thermal Energies -499.444655 Eh
Sum of electronic and thermal Enthalpies -499.443711 Eh
Sum of electronic and thermal Free Energies -499.486465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4474 5.7243 0.0010 5.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3592 -56.3402 -60.2016 -6.2618 -0.0023 0.0004

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