GENERAL INFO

Title: 000127723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66494
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: -1228.67172237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3859 5.2950 1.8765 6.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3410 -144.6544 -152.4289 -2.8569 -16.5808 14.5134

JOB |

Energies

Energy Value Units
SCF Done: -1228.67169343 Eh
Zero-point correction 0.446219 Eh
Thermal correction to Energy 0.472991 Eh
Thermal correction to Enthalpy 0.473935 Eh
Thermal correction to Gibbs Free Energy 0.382092 Eh
Sum of electronic and zero-point Energies -1228.225474 Eh
Sum of electronic and thermal Energies -1228.198702 Eh
Sum of electronic and thermal Enthalpies -1228.197758 Eh
Sum of electronic and thermal Free Energies -1228.289602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2680 5.4889 -1.4050 6.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7702 -142.2337 -155.3004 4.5829 -16.5745 -13.0475

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