GENERAL INFO

Title: 000145622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 2 F 3 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: -621.497696655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6423 -3.7461 -0.0003 5.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9288 -60.7319 -59.7310 2.9402 0.0006 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -621.497734933 Eh
Zero-point correction 0.072092 Eh
Thermal correction to Energy 0.081054 Eh
Thermal correction to Enthalpy 0.081998 Eh
Thermal correction to Gibbs Free Energy 0.037708 Eh
Sum of electronic and zero-point Energies -621.425642 Eh
Sum of electronic and thermal Energies -621.416681 Eh
Sum of electronic and thermal Enthalpies -621.415737 Eh
Sum of electronic and thermal Free Energies -621.460027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1414 4.1751 0.0003 5.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8902 -60.2019 -59.7308 -1.1693 -0.0003 0.0005

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