GENERAL INFO

Title: 000123712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1266.72937962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9655 -4.1010 1.0201 6.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.1666 -158.4764 -165.0533 5.1655 -13.9484 10.2561

JOB |

Energies

Energy Value Units
SCF Done: -1266.72930544 Eh
Zero-point correction 0.455373 Eh
Thermal correction to Energy 0.480791 Eh
Thermal correction to Enthalpy 0.481735 Eh
Thermal correction to Gibbs Free Energy 0.401937 Eh
Sum of electronic and zero-point Energies -1266.273933 Eh
Sum of electronic and thermal Energies -1266.248514 Eh
Sum of electronic and thermal Enthalpies -1266.247570 Eh
Sum of electronic and thermal Free Energies -1266.327368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0159 4.1629 -0.1051 6.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.8785 -161.8030 -162.4187 -8.0854 15.0322 11.2203

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