GENERAL INFO

Title: 000003991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 F 3 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -931.574144481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9870 -2.1570 -1.0037 11.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3633 -80.4487 -95.2171 7.9830 -9.8411 5.0086

JOB |

Energies

Energy Value Units
SCF Done: -931.574173219 Eh
Zero-point correction 0.249633 Eh
Thermal correction to Energy 0.267117 Eh
Thermal correction to Enthalpy 0.268061 Eh
Thermal correction to Gibbs Free Energy 0.204246 Eh
Sum of electronic and zero-point Energies -931.324541 Eh
Sum of electronic and thermal Energies -931.307056 Eh
Sum of electronic and thermal Enthalpies -931.306112 Eh
Sum of electronic and thermal Free Energies -931.369927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2294 -1.5301 -1.0228 11.3793

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4209 -80.9196 -95.0400 5.9796 -10.1421 4.9251

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