GENERAL INFO

Title: 000264451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15Cl3O
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: -2072.91095880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9047 0.1473 0.4818 1.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7874 -132.0638 -136.6200 0.5424 3.9339 1.6503

JOB |

Energies

Energy Value Units
SCF Done: -2072.91096538 Eh
Zero-point correction 0.263585 Eh
Thermal correction to Energy 0.283498 Eh
Thermal correction to Enthalpy 0.284443 Eh
Thermal correction to Gibbs Free Energy 0.210884 Eh
Sum of electronic and zero-point Energies -2072.647381 Eh
Sum of electronic and thermal Energies -2072.627467 Eh
Sum of electronic and thermal Enthalpies -2072.626523 Eh
Sum of electronic and thermal Free Energies -2072.700081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9175 -0.0982 0.4407 1.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6304 -134.6798 -133.4226 -1.1734 -3.4019 -2.1030

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