GENERAL INFO

Title: 000035958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 Cl 1 N 1 O 6
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: -1857.43664742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1102 -1.4272 -0.8243 3.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3473 -206.0986 -182.0349 -12.9374 -8.9175 9.9044

JOB |

Energies

Energy Value Units
SCF Done: -1857.43662289 Eh
Zero-point correction 0.471092 Eh
Thermal correction to Energy 0.502552 Eh
Thermal correction to Enthalpy 0.503496 Eh
Thermal correction to Gibbs Free Energy 0.402918 Eh
Sum of electronic and zero-point Energies -1856.965531 Eh
Sum of electronic and thermal Energies -1856.934071 Eh
Sum of electronic and thermal Enthalpies -1856.933127 Eh
Sum of electronic and thermal Free Energies -1857.033705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9617 1.7500 0.7465 3.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3586 -211.3794 -178.7683 10.1019 9.7600 6.5283

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