GENERAL INFO

Title: 000132568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 Cl 3 O 11
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: -2944.42587360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7836 -2.1155 -0.3817 6.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.4847 -226.2077 -203.3781 20.0842 20.9964 -4.9353

JOB |

Energies

Energy Value Units
SCF Done: -2944.42578072 Eh
Zero-point correction 0.432868 Eh
Thermal correction to Energy 0.468264 Eh
Thermal correction to Enthalpy 0.469208 Eh
Thermal correction to Gibbs Free Energy 0.361714 Eh
Sum of electronic and zero-point Energies -2943.992913 Eh
Sum of electronic and thermal Energies -2943.957517 Eh
Sum of electronic and thermal Enthalpies -2943.956573 Eh
Sum of electronic and thermal Free Energies -2944.064067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1038 0.3084 -0.8548 6.1711

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2978 -233.5753 -214.1123 -9.1840 -17.7074 -16.3745

Report data Creative Commons License
This HTML file Creative Commons License