GENERAL INFO

Title: 000117023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 F 3 N 3 O 1
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: -965.466515251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2367 -3.0447 -0.0597 5.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2763 -92.2720 -106.5188 -3.5461 -2.6077 -6.9026

JOB |

Energies

Energy Value Units
SCF Done: -965.466451005 Eh
Zero-point correction 0.244073 Eh
Thermal correction to Energy 0.262743 Eh
Thermal correction to Enthalpy 0.263687 Eh
Thermal correction to Gibbs Free Energy 0.196934 Eh
Sum of electronic and zero-point Energies -965.222378 Eh
Sum of electronic and thermal Energies -965.203708 Eh
Sum of electronic and thermal Enthalpies -965.202764 Eh
Sum of electronic and thermal Free Energies -965.269517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1432 -3.1681 0.1400 5.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9820 -91.2454 -108.0430 2.9574 -3.5865 5.0995

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