GENERAL INFO

Title: 000027139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18724
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: -856.054255426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1118 3.2318 2.8566 5.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4602 -89.9805 -90.1436 -2.3032 1.0056 0.9646

JOB |

Energies

Energy Value Units
SCF Done: -856.054211753 Eh
Zero-point correction 0.232241 Eh
Thermal correction to Energy 0.248258 Eh
Thermal correction to Enthalpy 0.249203 Eh
Thermal correction to Gibbs Free Energy 0.186896 Eh
Sum of electronic and zero-point Energies -855.821971 Eh
Sum of electronic and thermal Energies -855.805953 Eh
Sum of electronic and thermal Enthalpies -855.805009 Eh
Sum of electronic and thermal Free Energies -855.867316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1768 4.0480 1.3461 5.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9573 -88.7469 -91.3667 -0.1874 3.0746 0.4694

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