GENERAL INFO

Title: 000024678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16669
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: -1767.40262239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5548 -3.4771 0.5003 5.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1174 -147.1332 -140.3533 -5.7122 0.3064 -1.1335

JOB |

Energies

Energy Value Units
SCF Done: -1767.40262268 Eh
Zero-point correction 0.346499 Eh
Thermal correction to Energy 0.370568 Eh
Thermal correction to Enthalpy 0.371512 Eh
Thermal correction to Gibbs Free Energy 0.285722 Eh
Sum of electronic and zero-point Energies -1767.056123 Eh
Sum of electronic and thermal Energies -1767.032054 Eh
Sum of electronic and thermal Enthalpies -1767.031110 Eh
Sum of electronic and thermal Free Energies -1767.116900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5924 -3.4386 -0.4163 5.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2778 -146.6970 -140.2652 3.9285 -0.3557 1.4389

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