GENERAL INFO

Title: 000210125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 F 3 N 3 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: -1273.50940166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0739 0.2849 -1.0163 4.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5472 -162.8234 -146.7887 9.3895 3.3911 -2.7561

JOB |

Energies

Energy Value Units
SCF Done: -1273.50940927 Eh
Zero-point correction 0.360028 Eh
Thermal correction to Energy 0.383735 Eh
Thermal correction to Enthalpy 0.384679 Eh
Thermal correction to Gibbs Free Energy 0.302698 Eh
Sum of electronic and zero-point Energies -1273.149381 Eh
Sum of electronic and thermal Energies -1273.125675 Eh
Sum of electronic and thermal Enthalpies -1273.124731 Eh
Sum of electronic and thermal Free Energies -1273.206711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0564 0.7063 -0.8735 4.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2716 -164.9601 -147.0513 11.0455 4.4814 -3.5968

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