GENERAL INFO

Title: 000168709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1228.66288562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1040 -5.1164 -2.9087 5.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0575 -163.8779 -158.1986 12.6016 -0.2312 -4.8307

JOB |

Energies

Energy Value Units
SCF Done: -1228.66278049 Eh
Zero-point correction 0.451303 Eh
Thermal correction to Energy 0.475629 Eh
Thermal correction to Enthalpy 0.476574 Eh
Thermal correction to Gibbs Free Energy 0.399898 Eh
Sum of electronic and zero-point Energies -1228.211477 Eh
Sum of electronic and thermal Energies -1228.187151 Eh
Sum of electronic and thermal Enthalpies -1228.186207 Eh
Sum of electronic and thermal Free Energies -1228.262883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0832 -5.5132 2.0582 5.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8013 -164.9774 -156.7037 -13.1206 -2.5294 4.5139

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