GENERAL INFO

Title: 000009875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 Cl 1 O 4
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: -1692.40200403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9672 -3.8560 -1.9578 7.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.5655 -174.2546 -184.5700 2.4123 25.8988 -3.3737

JOB |

Energies

Energy Value Units
SCF Done: -1692.40191074 Eh
Zero-point correction 0.496801 Eh
Thermal correction to Energy 0.526109 Eh
Thermal correction to Enthalpy 0.527053 Eh
Thermal correction to Gibbs Free Energy 0.437413 Eh
Sum of electronic and zero-point Energies -1691.905109 Eh
Sum of electronic and thermal Energies -1691.875801 Eh
Sum of electronic and thermal Enthalpies -1691.874857 Eh
Sum of electronic and thermal Free Energies -1691.964497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1551 -3.5765 -1.9053 7.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7313 -173.8245 -185.4356 5.2901 26.5725 -4.2661

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