GENERAL INFO

Title: 000181063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 2 O 5
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: -2031.87457316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4181 -0.8781 -1.9617 4.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6106 -172.7963 -171.9949 1.4397 -2.6670 -10.1022

JOB |

Energies

Energy Value Units
SCF Done: -2031.87448684 Eh
Zero-point correction 0.377580 Eh
Thermal correction to Energy 0.402443 Eh
Thermal correction to Enthalpy 0.403387 Eh
Thermal correction to Gibbs Free Energy 0.319333 Eh
Sum of electronic and zero-point Energies -2031.496907 Eh
Sum of electronic and thermal Energies -2031.472044 Eh
Sum of electronic and thermal Enthalpies -2031.471100 Eh
Sum of electronic and thermal Free Energies -2031.555154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3821 -1.6482 -1.4668 4.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9715 -179.0970 -165.4372 -1.2183 -3.9384 -7.1234

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