GENERAL INFO

Title: 000295349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13F3N2O
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: -910.214575960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8694 2.0106 0.6219 5.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0125 -95.8086 -102.5360 18.5661 2.1244 3.7959

JOB |

Energies

Energy Value Units
SCF Done: -910.214564008 Eh
Zero-point correction 0.228384 Eh
Thermal correction to Energy 0.245546 Eh
Thermal correction to Enthalpy 0.246490 Eh
Thermal correction to Gibbs Free Energy 0.178539 Eh
Sum of electronic and zero-point Energies -909.986180 Eh
Sum of electronic and thermal Energies -909.969018 Eh
Sum of electronic and thermal Enthalpies -909.968074 Eh
Sum of electronic and thermal Free Energies -910.036025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8933 -1.9280 -0.6916 5.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9123 -96.8034 -102.2602 -18.1281 -2.8143 3.9763

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