GENERAL INFO

Title: 000005865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1190.39171176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7377 -4.5516 2.4301 7.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.1758 -153.3054 -159.3703 -5.4524 -15.3501 -6.7443

JOB |

Energies

Energy Value Units
SCF Done: -1190.39170652 Eh
Zero-point correction 0.428229 Eh
Thermal correction to Energy 0.452328 Eh
Thermal correction to Enthalpy 0.453273 Eh
Thermal correction to Gibbs Free Energy 0.376371 Eh
Sum of electronic and zero-point Energies -1189.963478 Eh
Sum of electronic and thermal Energies -1189.939378 Eh
Sum of electronic and thermal Enthalpies -1189.938434 Eh
Sum of electronic and thermal Free Energies -1190.015335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6962 4.6180 2.3850 7.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3400 -153.1250 -159.8128 -4.1424 16.1467 6.5221

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