GENERAL INFO

Title: 000003995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 1 F 3 N 2 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: -1449.26399723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0282 -2.6528 3.1276 5.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8155 -129.2005 -134.0816 2.2853 -2.8719 2.6221

JOB |

Energies

Energy Value Units
SCF Done: -1449.26391990 Eh
Zero-point correction 0.295028 Eh
Thermal correction to Energy 0.314974 Eh
Thermal correction to Enthalpy 0.315918 Eh
Thermal correction to Gibbs Free Energy 0.246773 Eh
Sum of electronic and zero-point Energies -1448.968892 Eh
Sum of electronic and thermal Energies -1448.948946 Eh
Sum of electronic and thermal Enthalpies -1448.948002 Eh
Sum of electronic and thermal Free Energies -1449.017147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0716 3.6492 1.7747 5.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8964 -132.3203 -131.4351 3.1671 2.2060 -3.6728

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