GENERAL INFO

Title: 000164153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 2 F 3 N 1 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: -1925.89187556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2292 1.1597 3.5188 5.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0898 -135.4119 -142.5147 -24.8002 -5.7322 -9.8520

JOB |

Energies

Energy Value Units
SCF Done: -1925.89177454 Eh
Zero-point correction 0.216122 Eh
Thermal correction to Energy 0.236411 Eh
Thermal correction to Enthalpy 0.237355 Eh
Thermal correction to Gibbs Free Energy 0.161359 Eh
Sum of electronic and zero-point Energies -1925.675653 Eh
Sum of electronic and thermal Energies -1925.655364 Eh
Sum of electronic and thermal Enthalpies -1925.654419 Eh
Sum of electronic and thermal Free Energies -1925.730416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1384 -0.6594 -3.7482 5.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8377 -128.5109 -148.3020 19.1577 -16.3488 1.3924

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