GENERAL INFO

Title: 000233904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4F6N2O
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: -1051.82597408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4082 -6.8691 -1.1366 7.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9106 -88.0644 -89.9667 15.2393 4.4777 -0.4291

JOB |

Energies

Energy Value Units
SCF Done: -1051.82597142 Eh
Zero-point correction 0.111833 Eh
Thermal correction to Energy 0.126907 Eh
Thermal correction to Enthalpy 0.127851 Eh
Thermal correction to Gibbs Free Energy 0.068229 Eh
Sum of electronic and zero-point Energies -1051.714139 Eh
Sum of electronic and thermal Energies -1051.699064 Eh
Sum of electronic and thermal Enthalpies -1051.698120 Eh
Sum of electronic and thermal Free Energies -1051.757742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0448 -6.9998 0.6086 7.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5229 -90.1481 -89.8510 -17.3273 3.3086 0.5479

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