GENERAL INFO

Title: 000205951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10FNO2
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: -615.139939157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4192 0.0862 1.0041 1.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7404 -63.6601 -71.6311 10.7095 -4.2059 3.1400

JOB |

Energies

Energy Value Units
SCF Done: -615.139949087 Eh
Zero-point correction 0.169954 Eh
Thermal correction to Energy 0.182215 Eh
Thermal correction to Enthalpy 0.183160 Eh
Thermal correction to Gibbs Free Energy 0.131582 Eh
Sum of electronic and zero-point Energies -614.969995 Eh
Sum of electronic and thermal Energies -614.957734 Eh
Sum of electronic and thermal Enthalpies -614.956790 Eh
Sum of electronic and thermal Free Energies -615.008367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4189 0.2151 0.9850 1.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6801 -63.3502 -72.3118 10.2929 -5.1939 2.2498

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