GENERAL INFO

Title: 000211891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125628
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: -653.209770620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9098 0.4956 -0.2980 2.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5514 -84.5827 -74.9786 -1.7191 0.8242 1.1464

JOB |

Energies

Energy Value Units
SCF Done: -653.209775208 Eh
Zero-point correction 0.174616 Eh
Thermal correction to Energy 0.187276 Eh
Thermal correction to Enthalpy 0.188220 Eh
Thermal correction to Gibbs Free Energy 0.134638 Eh
Sum of electronic and zero-point Energies -653.035159 Eh
Sum of electronic and thermal Energies -653.022499 Eh
Sum of electronic and thermal Enthalpies -653.021555 Eh
Sum of electronic and thermal Free Energies -653.075138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9244 0.4948 0.0709 2.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9239 -84.5399 -75.1104 1.5676 0.0187 -1.4689

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