GENERAL INFO

Title: 000251289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14F3NO2
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: -969.306705353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4870 1.7166 -0.0039 5.7493

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6434 -107.1688 -107.8678 19.2453 -0.0137 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -969.306700436 Eh
Zero-point correction 0.243074 Eh
Thermal correction to Energy 0.260596 Eh
Thermal correction to Enthalpy 0.261540 Eh
Thermal correction to Gibbs Free Energy 0.195559 Eh
Sum of electronic and zero-point Energies -969.063626 Eh
Sum of electronic and thermal Energies -969.046105 Eh
Sum of electronic and thermal Enthalpies -969.045161 Eh
Sum of electronic and thermal Free Energies -969.111141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4946 1.6923 -0.0001 5.7493

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8308 -106.6837 -107.8677 18.9456 -0.0094 -0.0099

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