GENERAL INFO

Title: 000186354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 Cl 2 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: -2036.42625655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2341 -2.0914 0.3181 2.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3678 -182.2788 -175.5075 -0.6575 14.8218 5.8934

JOB |

Energies

Energy Value Units
SCF Done: -2036.42626351 Eh
Zero-point correction 0.449229 Eh
Thermal correction to Energy 0.478170 Eh
Thermal correction to Enthalpy 0.479114 Eh
Thermal correction to Gibbs Free Energy 0.389885 Eh
Sum of electronic and zero-point Energies -2035.977035 Eh
Sum of electronic and thermal Energies -2035.948094 Eh
Sum of electronic and thermal Enthalpies -2035.947150 Eh
Sum of electronic and thermal Free Energies -2036.036379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2495 -2.0562 -0.4896 2.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2584 -181.3651 -174.6465 -0.4101 14.2466 -6.7026

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