GENERAL INFO

Title: 000230106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16Cl3N
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: -2091.13742111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4357 -2.2253 1.0097 2.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3239 -158.8104 -144.6703 5.7194 -2.5294 5.8017

JOB |

Energies

Energy Value Units
SCF Done: -2091.13741878 Eh
Zero-point correction 0.286227 Eh
Thermal correction to Energy 0.305840 Eh
Thermal correction to Enthalpy 0.306784 Eh
Thermal correction to Gibbs Free Energy 0.234632 Eh
Sum of electronic and zero-point Energies -2090.851192 Eh
Sum of electronic and thermal Energies -2090.831579 Eh
Sum of electronic and thermal Enthalpies -2090.830635 Eh
Sum of electronic and thermal Free Energies -2090.902787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2709 -2.2655 0.9777 2.4823

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9500 -157.0454 -144.3870 8.1918 -3.3682 5.0399

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