GENERAL INFO

Title: 000126031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 Cl 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: -1841.47210243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0394 1.6495 -0.7053 7.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1463 -195.9441 -193.1416 9.8858 19.6776 3.0719

JOB |

Energies

Energy Value Units
SCF Done: -1841.47198688 Eh
Zero-point correction 0.480375 Eh
Thermal correction to Energy 0.510329 Eh
Thermal correction to Enthalpy 0.511273 Eh
Thermal correction to Gibbs Free Energy 0.419455 Eh
Sum of electronic and zero-point Energies -1840.991612 Eh
Sum of electronic and thermal Energies -1840.961658 Eh
Sum of electronic and thermal Enthalpies -1840.960714 Eh
Sum of electronic and thermal Free Energies -1841.052532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0081 -1.6562 -0.9459 7.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9193 -197.6585 -190.4003 6.9050 -20.1996 -2.1359

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