GENERAL INFO

Title: 000180876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 Cl 1 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: -1615.29681287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9791 -3.4342 2.2992 4.5822

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7600 -164.6032 -157.5108 -12.9080 6.6141 5.6688

JOB |

Energies

Energy Value Units
SCF Done: -1615.29673796 Eh
Zero-point correction 0.475680 Eh
Thermal correction to Energy 0.505588 Eh
Thermal correction to Enthalpy 0.506532 Eh
Thermal correction to Gibbs Free Energy 0.409587 Eh
Sum of electronic and zero-point Energies -1614.821058 Eh
Sum of electronic and thermal Energies -1614.791150 Eh
Sum of electronic and thermal Enthalpies -1614.790206 Eh
Sum of electronic and thermal Free Energies -1614.887151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1766 4.4078 0.4336 4.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1552 -170.7569 -155.1466 12.4056 2.8935 -3.5393

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