GENERAL INFO

Title: 000009709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 F 2 N 1
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: -485.523601308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8588 -2.4043 0.0051 3.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5266 -44.6997 -54.2070 4.0424 -0.0147 -0.0103

JOB |

Energies

Energy Value Units
SCF Done: -485.523593822 Eh
Zero-point correction 0.098486 Eh
Thermal correction to Energy 0.106242 Eh
Thermal correction to Enthalpy 0.107186 Eh
Thermal correction to Gibbs Free Energy 0.066504 Eh
Sum of electronic and zero-point Energies -485.425108 Eh
Sum of electronic and thermal Energies -485.417352 Eh
Sum of electronic and thermal Enthalpies -485.416408 Eh
Sum of electronic and thermal Free Energies -485.457090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8886 2.3684 0.0036 3.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6346 -44.7203 -54.2069 4.0525 0.0109 0.0066

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