GENERAL INFO

Title: 000056523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -853.706376675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7388 -6.1810 0.2155 7.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3274 -88.3429 -97.0200 7.4620 -0.2186 -0.4982

JOB |

Energies

Energy Value Units
SCF Done: -853.706377824 Eh
Zero-point correction 0.188567 Eh
Thermal correction to Energy 0.203127 Eh
Thermal correction to Enthalpy 0.204071 Eh
Thermal correction to Gibbs Free Energy 0.145479 Eh
Sum of electronic and zero-point Energies -853.517811 Eh
Sum of electronic and thermal Energies -853.503251 Eh
Sum of electronic and thermal Enthalpies -853.502307 Eh
Sum of electronic and thermal Free Energies -853.560899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8330 6.1265 0.0490 7.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0775 -87.9276 -97.0321 -7.6384 -0.3276 -0.0142

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