GENERAL INFO

Title: 000121683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 F 3 N 2
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: -757.741844568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2335 1.5716 0.4979 7.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5097 -68.7732 -86.5822 0.7584 0.6612 1.6817

JOB |

Energies

Energy Value Units
SCF Done: -757.741839751 Eh
Zero-point correction 0.190784 Eh
Thermal correction to Energy 0.204754 Eh
Thermal correction to Enthalpy 0.205698 Eh
Thermal correction to Gibbs Free Energy 0.149133 Eh
Sum of electronic and zero-point Energies -757.551056 Eh
Sum of electronic and thermal Energies -757.537086 Eh
Sum of electronic and thermal Enthalpies -757.536141 Eh
Sum of electronic and thermal Free Energies -757.592707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2352 1.5988 -0.3696 7.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6657 -68.7145 -86.6424 -0.8642 0.5659 -1.1571

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