GENERAL INFO

Title: 000242731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145818
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: -653.232064626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2821 -2.5302 0.0005 4.1441

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5847 -70.7764 -77.6986 -0.4036 -0.0016 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -653.232064130 Eh
Zero-point correction 0.176429 Eh
Thermal correction to Energy 0.188894 Eh
Thermal correction to Enthalpy 0.189838 Eh
Thermal correction to Gibbs Free Energy 0.136462 Eh
Sum of electronic and zero-point Energies -653.055635 Eh
Sum of electronic and thermal Energies -653.043170 Eh
Sum of electronic and thermal Enthalpies -653.042226 Eh
Sum of electronic and thermal Free Energies -653.095602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2984 2.5088 0.0005 4.1441

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5049 -70.7429 -77.6985 -0.7146 0.0011 0.0001

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