GENERAL INFO

Title: 000198226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 F 3 N 1 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: -856.073986883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1786 -4.3090 -1.3100 5.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2116 -94.9875 -90.7139 4.0888 -5.0529 2.0497

JOB |

Energies

Energy Value Units
SCF Done: -856.073959607 Eh
Zero-point correction 0.233043 Eh
Thermal correction to Energy 0.248755 Eh
Thermal correction to Enthalpy 0.249699 Eh
Thermal correction to Gibbs Free Energy 0.189842 Eh
Sum of electronic and zero-point Energies -855.840916 Eh
Sum of electronic and thermal Energies -855.825205 Eh
Sum of electronic and thermal Enthalpies -855.824261 Eh
Sum of electronic and thermal Free Energies -855.884118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1725 2.7100 3.6033 5.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7772 -89.2630 -95.5164 -2.5286 5.5421 -0.0825

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