GENERAL INFO

Title: 000065774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38286
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: -854.873677816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5706 -3.6250 -0.5959 5.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6957 -86.6679 -99.4949 -5.3476 -8.3391 3.3497

JOB |

Energies

Energy Value Units
SCF Done: -854.873733809 Eh
Zero-point correction 0.213864 Eh
Thermal correction to Energy 0.227134 Eh
Thermal correction to Enthalpy 0.228078 Eh
Thermal correction to Gibbs Free Energy 0.173242 Eh
Sum of electronic and zero-point Energies -854.659870 Eh
Sum of electronic and thermal Energies -854.646600 Eh
Sum of electronic and thermal Enthalpies -854.645656 Eh
Sum of electronic and thermal Free Energies -854.700492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6626 3.4091 -1.0122 5.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9839 -84.6756 -99.4810 7.4289 6.3223 -1.0531

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