GENERAL INFO

Title: 000181055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106409
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: -2031.88394439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4116 2.0686 -1.6814 3.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6417 -165.2590 -165.8476 -8.3320 9.1251 8.4843

JOB |

Energies

Energy Value Units
SCF Done: -2031.88391867 Eh
Zero-point correction 0.376227 Eh
Thermal correction to Energy 0.401495 Eh
Thermal correction to Enthalpy 0.402439 Eh
Thermal correction to Gibbs Free Energy 0.317553 Eh
Sum of electronic and zero-point Energies -2031.507692 Eh
Sum of electronic and thermal Energies -2031.482424 Eh
Sum of electronic and thermal Enthalpies -2031.481480 Eh
Sum of electronic and thermal Free Energies -2031.566366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1856 1.4477 -2.3667 3.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0463 -159.3001 -170.6935 -5.6296 12.0371 5.7829

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