GENERAL INFO

Title: 000078957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 F 1 N 2 O 2
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: -552.707097899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5574 3.7103 0.0018 5.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0831 -52.6612 -56.2968 -6.4200 -0.0008 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -552.707099364 Eh
Zero-point correction 0.103647 Eh
Thermal correction to Energy 0.112451 Eh
Thermal correction to Enthalpy 0.113395 Eh
Thermal correction to Gibbs Free Energy 0.069713 Eh
Sum of electronic and zero-point Energies -552.603452 Eh
Sum of electronic and thermal Energies -552.594649 Eh
Sum of electronic and thermal Enthalpies -552.593704 Eh
Sum of electronic and thermal Free Energies -552.637386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7131 3.5546 0.0018 5.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6521 -53.5402 -56.2968 -6.9994 -0.0008 -0.0018

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