GENERAL INFO

Title: 000043910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29055
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: -856.081693527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7402 -3.3185 3.6065 7.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7362 -90.4004 -99.8231 6.3256 -0.3588 -1.7430

JOB |

Energies

Energy Value Units
SCF Done: -856.081679183 Eh
Zero-point correction 0.233754 Eh
Thermal correction to Energy 0.249046 Eh
Thermal correction to Enthalpy 0.249990 Eh
Thermal correction to Gibbs Free Energy 0.189294 Eh
Sum of electronic and zero-point Energies -855.847925 Eh
Sum of electronic and thermal Energies -855.832633 Eh
Sum of electronic and thermal Enthalpies -855.831689 Eh
Sum of electronic and thermal Free Energies -855.892385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0040 4.1400 -1.9429 7.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6466 -88.8681 -99.7794 -5.8100 -1.1685 0.9801

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