GENERAL INFO

Title: 000170070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 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: -1692.34159754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9094 -5.0492 -0.1145 5.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8139 -193.3417 -171.3635 9.2840 -13.4577 -12.0869

JOB |

Energies

Energy Value Units
SCF Done: -1692.34152963 Eh
Zero-point correction 0.490932 Eh
Thermal correction to Energy 0.522608 Eh
Thermal correction to Enthalpy 0.523552 Eh
Thermal correction to Gibbs Free Energy 0.425711 Eh
Sum of electronic and zero-point Energies -1691.850598 Eh
Sum of electronic and thermal Energies -1691.818921 Eh
Sum of electronic and thermal Enthalpies -1691.817977 Eh
Sum of electronic and thermal Free Energies -1691.915819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2424 -4.8088 0.5808 5.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4830 -193.3971 -173.7180 -10.4108 -13.0724 13.8153

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