GENERAL INFO

Title: 000100281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 Cl 2 O 7
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: -2183.34565497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2331 4.0116 -1.7419 4.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8822 -196.7612 -177.8542 -11.8914 -12.7391 -2.2924

JOB |

Energies

Energy Value Units
SCF Done: -2183.34561074 Eh
Zero-point correction 0.404450 Eh
Thermal correction to Energy 0.433087 Eh
Thermal correction to Enthalpy 0.434032 Eh
Thermal correction to Gibbs Free Energy 0.344415 Eh
Sum of electronic and zero-point Energies -2182.941161 Eh
Sum of electronic and thermal Energies -2182.912523 Eh
Sum of electronic and thermal Enthalpies -2182.911579 Eh
Sum of electronic and thermal Free Energies -2183.001196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5061 -4.0982 -1.4589 4.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7494 -196.9883 -178.7461 -10.6222 13.5567 5.1095

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