GENERAL INFO

Title: 000020469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1690.20586266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2989 0.7190 3.4587 4.8334

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.2300 -160.4869 -180.2120 -4.3943 13.9590 2.7566

JOB |

Energies

Energy Value Units
SCF Done: -1690.20571373 Eh
Zero-point correction 0.467847 Eh
Thermal correction to Energy 0.495456 Eh
Thermal correction to Enthalpy 0.496400 Eh
Thermal correction to Gibbs Free Energy 0.412514 Eh
Sum of electronic and zero-point Energies -1689.737867 Eh
Sum of electronic and thermal Energies -1689.710258 Eh
Sum of electronic and thermal Enthalpies -1689.709314 Eh
Sum of electronic and thermal Free Energies -1689.793200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3645 1.4407 3.1574 4.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.2921 -160.3445 -179.6204 -2.2393 13.8559 -1.6390

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