GENERAL INFO

Title: 000297778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27ClO4
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: -1651.97803216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2194 -2.2893 6.2430 7.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7893 -160.0598 -179.8040 3.8206 -5.2415 2.0536

JOB |

Energies

Energy Value Units
SCF Done: -1651.97798685 Eh
Zero-point correction 0.446248 Eh
Thermal correction to Energy 0.473286 Eh
Thermal correction to Enthalpy 0.474230 Eh
Thermal correction to Gibbs Free Energy 0.390681 Eh
Sum of electronic and zero-point Energies -1651.531739 Eh
Sum of electronic and thermal Energies -1651.504701 Eh
Sum of electronic and thermal Enthalpies -1651.503757 Eh
Sum of electronic and thermal Free Energies -1651.587306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5777 -3.4769 6.0939 7.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5723 -161.6601 -179.1736 4.2897 -4.5119 3.7635

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