GENERAL INFO

Title: 000183598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Cl 1 F 3 N 2 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: -1560.02756269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5681 -2.2997 -2.0582 6.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5606 -139.6375 -135.2386 4.1026 4.6823 0.6325

JOB |

Energies

Energy Value Units
SCF Done: -1560.02754202 Eh
Zero-point correction 0.264931 Eh
Thermal correction to Energy 0.284667 Eh
Thermal correction to Enthalpy 0.285611 Eh
Thermal correction to Gibbs Free Energy 0.214895 Eh
Sum of electronic and zero-point Energies -1559.762611 Eh
Sum of electronic and thermal Energies -1559.742875 Eh
Sum of electronic and thermal Enthalpies -1559.741931 Eh
Sum of electronic and thermal Free Energies -1559.812647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4671 -3.0719 -1.0989 6.3666

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1381 -139.9359 -135.3957 4.1605 3.5892 1.6815

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