GENERAL INFO

Title: 000211445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22F3NO4
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: -1428.83558953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0489 4.5234 2.9510 5.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1369 -168.4228 -160.2514 4.0406 0.4916 21.8310

JOB |

Energies

Energy Value Units
SCF Done: -1428.83553537 Eh
Zero-point correction 0.384763 Eh
Thermal correction to Energy 0.412930 Eh
Thermal correction to Enthalpy 0.413874 Eh
Thermal correction to Gibbs Free Energy 0.322503 Eh
Sum of electronic and zero-point Energies -1428.450773 Eh
Sum of electronic and thermal Energies -1428.422605 Eh
Sum of electronic and thermal Enthalpies -1428.421661 Eh
Sum of electronic and thermal Free Energies -1428.513032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7514 -3.6888 3.6871 5.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5694 -169.3991 -153.7880 11.4954 4.2778 -19.6103

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