GENERAL INFO

Title: 000198654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -873.110310962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0020 3.0732 0.0387 5.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0086 -90.5341 -101.8969 4.3828 0.0475 -0.2551

JOB |

Energies

Energy Value Units
SCF Done: -873.110314430 Eh
Zero-point correction 0.227649 Eh
Thermal correction to Energy 0.242183 Eh
Thermal correction to Enthalpy 0.243127 Eh
Thermal correction to Gibbs Free Energy 0.186830 Eh
Sum of electronic and zero-point Energies -872.882666 Eh
Sum of electronic and thermal Energies -872.868132 Eh
Sum of electronic and thermal Enthalpies -872.867187 Eh
Sum of electronic and thermal Free Energies -872.923485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9694 -3.1258 -0.0026 5.8707

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5834 -90.7497 -101.8985 -4.5101 -0.0076 0.0012

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