GENERAL INFO

Title: 000062039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 Cl 2 O 3
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: -1767.39816084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7914 -0.5028 0.9408 3.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0633 -142.3307 -139.7704 -1.0580 -0.8148 2.1479

JOB |

Energies

Energy Value Units
SCF Done: -1767.39809768 Eh
Zero-point correction 0.347229 Eh
Thermal correction to Energy 0.370695 Eh
Thermal correction to Enthalpy 0.371640 Eh
Thermal correction to Gibbs Free Energy 0.290122 Eh
Sum of electronic and zero-point Energies -1767.050869 Eh
Sum of electronic and thermal Energies -1767.027402 Eh
Sum of electronic and thermal Enthalpies -1767.026458 Eh
Sum of electronic and thermal Free Energies -1767.107975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7045 0.1065 -1.3352 3.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7131 -139.1547 -143.3220 1.9272 -0.0091 -1.3401

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