GENERAL INFO

Title: 000260343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8F2N2O
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: -693.276497290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9986 1.7083 -1.7651 4.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0404 -75.1530 -79.2687 13.0809 -6.6532 0.7867

JOB |

Energies

Energy Value Units
SCF Done: -693.276486994 Eh
Zero-point correction 0.151787 Eh
Thermal correction to Energy 0.164539 Eh
Thermal correction to Enthalpy 0.165483 Eh
Thermal correction to Gibbs Free Energy 0.112393 Eh
Sum of electronic and zero-point Energies -693.124700 Eh
Sum of electronic and thermal Energies -693.111948 Eh
Sum of electronic and thermal Enthalpies -693.111004 Eh
Sum of electronic and thermal Free Energies -693.164094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8755 1.6786 -2.0458 4.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0895 -77.0350 -79.2589 8.8772 -9.2804 0.7799

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