GENERAL INFO

Title: 000018218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -833.828927378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1387 2.2190 0.3246 3.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7260 -94.3761 -85.3278 -10.8669 6.7474 3.3083

JOB |

Energies

Energy Value Units
SCF Done: -833.828938332 Eh
Zero-point correction 0.202455 Eh
Thermal correction to Energy 0.216163 Eh
Thermal correction to Enthalpy 0.217107 Eh
Thermal correction to Gibbs Free Energy 0.159174 Eh
Sum of electronic and zero-point Energies -833.626483 Eh
Sum of electronic and thermal Energies -833.612775 Eh
Sum of electronic and thermal Enthalpies -833.611831 Eh
Sum of electronic and thermal Free Energies -833.669764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0309 0.2931 2.3684 3.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0481 -85.8405 -93.5086 -7.7103 9.7432 3.4521

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