GENERAL INFO

Title: 000245497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7FN2O2
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: -629.920787495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4633 -1.9855 -0.0003 5.8129

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6588 -63.6916 -70.2107 14.3228 0.0022 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -629.920803124 Eh
Zero-point correction 0.135794 Eh
Thermal correction to Energy 0.146813 Eh
Thermal correction to Enthalpy 0.147757 Eh
Thermal correction to Gibbs Free Energy 0.098259 Eh
Sum of electronic and zero-point Energies -629.785009 Eh
Sum of electronic and thermal Energies -629.773990 Eh
Sum of electronic and thermal Enthalpies -629.773046 Eh
Sum of electronic and thermal Free Energies -629.822545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5616 -1.6908 0.0003 5.8129

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0612 -65.2290 -70.2113 -14.6349 0.0027 -0.0004

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