GENERAL INFO

Title: 000134839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1653.16573707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3797 -2.3033 -1.3709 3.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.0521 -171.8878 -173.8081 33.2438 3.4226 5.6002

JOB |

Energies

Energy Value Units
SCF Done: -1653.16569202 Eh
Zero-point correction 0.469097 Eh
Thermal correction to Energy 0.497665 Eh
Thermal correction to Enthalpy 0.498609 Eh
Thermal correction to Gibbs Free Energy 0.403450 Eh
Sum of electronic and zero-point Energies -1652.696595 Eh
Sum of electronic and thermal Energies -1652.668027 Eh
Sum of electronic and thermal Enthalpies -1652.667083 Eh
Sum of electronic and thermal Free Energies -1652.762242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3456 2.4759 -1.0703 3.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.4182 -169.2565 -174.9227 30.8893 0.9745 -5.4215

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