GENERAL INFO

Title: 000065761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 F 1 N 3
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: -651.534255501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4169 -5.7785 -0.3364 6.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6727 -79.0891 -85.7255 2.6379 -0.0742 -0.0807

JOB |

Energies

Energy Value Units
SCF Done: -651.534263552 Eh
Zero-point correction 0.206458 Eh
Thermal correction to Energy 0.219051 Eh
Thermal correction to Enthalpy 0.219995 Eh
Thermal correction to Gibbs Free Energy 0.166871 Eh
Sum of electronic and zero-point Energies -651.327806 Eh
Sum of electronic and thermal Energies -651.315212 Eh
Sum of electronic and thermal Enthalpies -651.314268 Eh
Sum of electronic and thermal Free Energies -651.367393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3793 5.8103 -0.0176 6.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0928 -79.2415 -85.7039 -2.9689 -0.0567 -0.0019

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