GENERAL INFO

Title: 000152139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98971
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: -1266.71490878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8437 0.4092 4.8119 6.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.6371 -156.3809 -162.9836 -1.6722 18.1748 2.3717

JOB |

Energies

Energy Value Units
SCF Done: -1266.71487174 Eh
Zero-point correction 0.453868 Eh
Thermal correction to Energy 0.480262 Eh
Thermal correction to Enthalpy 0.481207 Eh
Thermal correction to Gibbs Free Energy 0.398963 Eh
Sum of electronic and zero-point Energies -1266.261004 Eh
Sum of electronic and thermal Energies -1266.234609 Eh
Sum of electronic and thermal Enthalpies -1266.233665 Eh
Sum of electronic and thermal Free Energies -1266.315909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8658 0.3842 4.7959 6.1720

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.8650 -156.4376 -163.0716 -0.7311 18.5610 2.0852

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