GENERAL INFO

Title: 000015996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11057
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: -1767.40248240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6186 3.3887 -0.3471 5.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2706 -147.2768 -139.8563 -6.8639 0.5367 0.3908

JOB |

Energies

Energy Value Units
SCF Done: -1767.40244331 Eh
Zero-point correction 0.346641 Eh
Thermal correction to Energy 0.369941 Eh
Thermal correction to Enthalpy 0.370885 Eh
Thermal correction to Gibbs Free Energy 0.288207 Eh
Sum of electronic and zero-point Energies -1767.055802 Eh
Sum of electronic and thermal Energies -1767.032503 Eh
Sum of electronic and thermal Enthalpies -1767.031558 Eh
Sum of electronic and thermal Free Energies -1767.114236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6383 -3.3788 0.0654 5.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3440 -146.8350 -139.8555 5.1549 -0.0397 -0.2366

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