GENERAL INFO

Title: 000061286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44923
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: -1767.40103615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4126 2.9737 -2.1835 5.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5286 -144.6853 -142.6975 3.2272 -1.7668 3.2412

JOB |

Energies

Energy Value Units
SCF Done: -1767.40091354 Eh
Zero-point correction 0.346531 Eh
Thermal correction to Energy 0.369756 Eh
Thermal correction to Enthalpy 0.370700 Eh
Thermal correction to Gibbs Free Energy 0.288442 Eh
Sum of electronic and zero-point Energies -1767.054382 Eh
Sum of electronic and thermal Energies -1767.031158 Eh
Sum of electronic and thermal Enthalpies -1767.030214 Eh
Sum of electronic and thermal Free Energies -1767.112472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4317 -3.6505 -0.3319 5.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0631 -146.5576 -140.4034 2.0393 -0.4497 -0.6263

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