GENERAL INFO

Title: 000261761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5F2NO
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: -598.729863736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5573 -4.3756 0.0015 4.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8373 -59.6792 -63.6500 13.6702 -0.0045 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -598.729865262 Eh
Zero-point correction 0.108422 Eh
Thermal correction to Energy 0.117608 Eh
Thermal correction to Enthalpy 0.118552 Eh
Thermal correction to Gibbs Free Energy 0.073587 Eh
Sum of electronic and zero-point Energies -598.621443 Eh
Sum of electronic and thermal Energies -598.612258 Eh
Sum of electronic and thermal Enthalpies -598.611313 Eh
Sum of electronic and thermal Free Energies -598.656278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6660 -4.3605 0.0015 4.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1512 -60.3317 -63.6501 13.8634 -0.0045 0.0017

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