GENERAL INFO

Title: 000121718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -835.018459289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6610 0.1696 0.2288 7.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7370 -83.5382 -98.4099 -1.0421 -5.7731 -0.5458

JOB |

Energies

Energy Value Units
SCF Done: -835.018437477 Eh
Zero-point correction 0.226727 Eh
Thermal correction to Energy 0.241119 Eh
Thermal correction to Enthalpy 0.242063 Eh
Thermal correction to Gibbs Free Energy 0.182742 Eh
Sum of electronic and zero-point Energies -834.791710 Eh
Sum of electronic and thermal Energies -834.777319 Eh
Sum of electronic and thermal Enthalpies -834.776375 Eh
Sum of electronic and thermal Free Energies -834.835696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6585 0.0979 0.3325 7.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6820 -83.5476 -98.2907 -0.7365 -5.5965 0.4930

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