GENERAL INFO

Title: 000102003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1267.93628708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1541 2.3398 -2.0773 5.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.7886 -155.0822 -167.2385 18.1404 14.6099 0.4405

JOB |

Energies

Energy Value Units
SCF Done: -1267.93627623 Eh
Zero-point correction 0.477236 Eh
Thermal correction to Energy 0.503664 Eh
Thermal correction to Enthalpy 0.504608 Eh
Thermal correction to Gibbs Free Energy 0.422703 Eh
Sum of electronic and zero-point Energies -1267.459040 Eh
Sum of electronic and thermal Energies -1267.432613 Eh
Sum of electronic and thermal Enthalpies -1267.431668 Eh
Sum of electronic and thermal Free Energies -1267.513573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0868 2.3114 2.2374 5.2010

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5949 -154.1835 -167.6832 -17.8833 14.7210 0.2808

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