GENERAL INFO

Title: 000282959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7F2NO
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: -714.108428089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1185 5.5698 0.0003 6.3834

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0524 -90.3554 -80.7418 6.2480 0.0004 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -714.108435591 Eh
Zero-point correction 0.148231 Eh
Thermal correction to Energy 0.159844 Eh
Thermal correction to Enthalpy 0.160789 Eh
Thermal correction to Gibbs Free Energy 0.110680 Eh
Sum of electronic and zero-point Energies -713.960205 Eh
Sum of electronic and thermal Energies -713.948591 Eh
Sum of electronic and thermal Enthalpies -713.947647 Eh
Sum of electronic and thermal Free Energies -713.997755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3916 -5.4076 0.0003 6.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6066 -91.3860 -80.7425 4.9639 -0.0006 0.0006

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