GENERAL INFO

Title: 000186238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1804.19926369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4334 4.6281 -0.8761 4.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7675 -144.1519 -147.0229 -4.4486 -12.2129 -3.4847

JOB |

Energies

Energy Value Units
SCF Done: -1804.19916564 Eh
Zero-point correction 0.327595 Eh
Thermal correction to Energy 0.351700 Eh
Thermal correction to Enthalpy 0.352644 Eh
Thermal correction to Gibbs Free Energy 0.269278 Eh
Sum of electronic and zero-point Energies -1803.871570 Eh
Sum of electronic and thermal Energies -1803.847466 Eh
Sum of electronic and thermal Enthalpies -1803.846522 Eh
Sum of electronic and thermal Free Energies -1803.929888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0081 4.5660 -1.2360 4.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9304 -144.1675 -144.2491 -9.5328 -9.3633 -4.4200

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