GENERAL INFO

Title: 000064981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1264.33280422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8985 1.2343 5.7467 7.0531

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6269 -164.4819 -146.9428 6.9536 -14.0688 1.6974

JOB |

Energies

Energy Value Units
SCF Done: -1264.33280969 Eh
Zero-point correction 0.407908 Eh
Thermal correction to Energy 0.434717 Eh
Thermal correction to Enthalpy 0.435661 Eh
Thermal correction to Gibbs Free Energy 0.348666 Eh
Sum of electronic and zero-point Energies -1263.924901 Eh
Sum of electronic and thermal Energies -1263.898092 Eh
Sum of electronic and thermal Enthalpies -1263.897148 Eh
Sum of electronic and thermal Free Energies -1263.984143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5239 -1.6657 5.8778 7.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4161 -163.7603 -148.3028 5.2886 16.3436 -1.6936

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