GENERAL INFO

Title: 000038043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1728.26070845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3852 5.6846 0.0638 6.1650

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1274 -182.9395 -181.2620 -35.0856 16.9296 9.8969

JOB |

Energies

Energy Value Units
SCF Done: -1728.26061373 Eh
Zero-point correction 0.466033 Eh
Thermal correction to Energy 0.497051 Eh
Thermal correction to Enthalpy 0.497995 Eh
Thermal correction to Gibbs Free Energy 0.403573 Eh
Sum of electronic and zero-point Energies -1727.794580 Eh
Sum of electronic and thermal Energies -1727.763563 Eh
Sum of electronic and thermal Enthalpies -1727.762619 Eh
Sum of electronic and thermal Free Energies -1727.857041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6915 2.2927 -0.6030 6.1655

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.3487 -161.3416 -175.1661 -17.2823 8.6367 5.2907

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