GENERAL INFO

Title: 000120896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -854.882668040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7684 1.5699 1.7360 4.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4209 -90.6381 -91.0274 -5.8931 -7.2511 -3.8939

JOB |

Energies

Energy Value Units
SCF Done: -854.882663987 Eh
Zero-point correction 0.213176 Eh
Thermal correction to Energy 0.226802 Eh
Thermal correction to Enthalpy 0.227746 Eh
Thermal correction to Gibbs Free Energy 0.172202 Eh
Sum of electronic and zero-point Energies -854.669488 Eh
Sum of electronic and thermal Energies -854.655862 Eh
Sum of electronic and thermal Enthalpies -854.654918 Eh
Sum of electronic and thermal Free Energies -854.710462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7803 -0.1184 -2.3182 4.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1381 -86.9820 -94.6359 -0.0062 9.6025 -0.6180

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