GENERAL INFO

Title: 000004296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1396
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: -835.015946044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7510 -1.3934 0.8279 5.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6598 -85.1297 -98.0232 -8.7718 -3.5962 -0.6642

JOB |

Energies

Energy Value Units
SCF Done: -835.015895338 Eh
Zero-point correction 0.226761 Eh
Thermal correction to Energy 0.241066 Eh
Thermal correction to Enthalpy 0.242010 Eh
Thermal correction to Gibbs Free Energy 0.183663 Eh
Sum of electronic and zero-point Energies -834.789134 Eh
Sum of electronic and thermal Energies -834.774830 Eh
Sum of electronic and thermal Enthalpies -834.773885 Eh
Sum of electronic and thermal Free Energies -834.832232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7961 1.3827 -0.4410 5.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5536 -84.6507 -98.3598 7.7972 4.4945 0.1943

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