GENERAL INFO

Title: 000094523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1045.40277256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1157 3.3484 -0.1697 9.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1878 -130.0231 -118.8682 -3.5605 0.1447 0.8376

JOB |

Energies

Energy Value Units
SCF Done: -1045.40277128 Eh
Zero-point correction 0.254909 Eh
Thermal correction to Energy 0.272996 Eh
Thermal correction to Enthalpy 0.273941 Eh
Thermal correction to Gibbs Free Energy 0.208534 Eh
Sum of electronic and zero-point Energies -1045.147862 Eh
Sum of electronic and thermal Energies -1045.129775 Eh
Sum of electronic and thermal Enthalpies -1045.128831 Eh
Sum of electronic and thermal Free Energies -1045.194237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0172 -3.5878 0.4137 9.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5048 -130.4815 -119.0206 3.3783 -0.3573 1.5901

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