GENERAL INFO

Title: 000123558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 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: -522.349976375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8069 -1.8094 0.0000 4.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4885 -52.8942 -56.2044 2.3814 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -522.349971354 Eh
Zero-point correction 0.080396 Eh
Thermal correction to Energy 0.088386 Eh
Thermal correction to Enthalpy 0.089331 Eh
Thermal correction to Gibbs Free Energy 0.047304 Eh
Sum of electronic and zero-point Energies -522.269575 Eh
Sum of electronic and thermal Energies -522.261585 Eh
Sum of electronic and thermal Enthalpies -522.260641 Eh
Sum of electronic and thermal Free Energies -522.302667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6376 2.1295 0.0000 4.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2353 -52.7621 -56.2046 -0.6616 0.0000 0.0001

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