GENERAL INFO

Title: 000143362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 F 3 N 1 O 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: -932.435908343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7126 1.0757 0.6854 2.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6404 -96.9794 -112.2911 -5.1344 -1.7963 8.5187

JOB |

Energies

Energy Value Units
SCF Done: -932.435953460 Eh
Zero-point correction 0.257607 Eh
Thermal correction to Energy 0.276439 Eh
Thermal correction to Enthalpy 0.277383 Eh
Thermal correction to Gibbs Free Energy 0.210231 Eh
Sum of electronic and zero-point Energies -932.178346 Eh
Sum of electronic and thermal Energies -932.159515 Eh
Sum of electronic and thermal Enthalpies -932.158571 Eh
Sum of electronic and thermal Free Energies -932.225722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7062 -1.1798 0.5184 2.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3385 -95.9761 -113.3404 -5.0814 1.7730 -7.4434

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