GENERAL INFO

Title: 000256281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29ClO4
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: -1577.04500106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3301 1.1507 1.0889 3.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7789 -166.5868 -165.7248 -8.2816 28.8726 1.9027

JOB |

Energies

Energy Value Units
SCF Done: -1577.04462558 Eh
Zero-point correction 0.459300 Eh
Thermal correction to Energy 0.484208 Eh
Thermal correction to Enthalpy 0.485152 Eh
Thermal correction to Gibbs Free Energy 0.406074 Eh
Sum of electronic and zero-point Energies -1576.585326 Eh
Sum of electronic and thermal Energies -1576.560418 Eh
Sum of electronic and thermal Enthalpies -1576.559474 Eh
Sum of electronic and thermal Free Energies -1576.638551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2701 -1.2966 1.1044 3.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7228 -165.8423 -164.5971 -7.9478 -27.6385 0.2235

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