GENERAL INFO

Title: 000242730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10FNO2
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: -653.232985269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5412 0.4115 0.0005 0.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4877 -78.8697 -77.7139 3.7399 0.0000 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -653.232979221 Eh
Zero-point correction 0.176570 Eh
Thermal correction to Energy 0.189027 Eh
Thermal correction to Enthalpy 0.189971 Eh
Thermal correction to Gibbs Free Energy 0.136225 Eh
Sum of electronic and zero-point Energies -653.056409 Eh
Sum of electronic and thermal Energies -653.043952 Eh
Sum of electronic and thermal Enthalpies -653.043008 Eh
Sum of electronic and thermal Free Energies -653.096754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5470 0.4037 0.0005 0.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5835 -78.9847 -77.7137 3.3097 0.0000 -0.0007

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