GENERAL INFO

Title: 000030948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Cl 2 O 2
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: -1805.18969946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1284 3.1753 1.3164 3.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0399 -155.5811 -136.6401 0.5876 -0.5598 14.4905

JOB |

Energies

Energy Value Units
SCF Done: -1805.18967243 Eh
Zero-point correction 0.338099 Eh
Thermal correction to Energy 0.361295 Eh
Thermal correction to Enthalpy 0.362239 Eh
Thermal correction to Gibbs Free Energy 0.282748 Eh
Sum of electronic and zero-point Energies -1804.851574 Eh
Sum of electronic and thermal Energies -1804.828377 Eh
Sum of electronic and thermal Enthalpies -1804.827433 Eh
Sum of electronic and thermal Free Energies -1804.906924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0169 -3.1486 -1.3848 3.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0278 -154.0811 -136.2828 0.0563 -0.0589 14.2504

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