GENERAL INFO

Title: 000222810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H34O4
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: -1120.05204528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6546 3.1061 1.0743 4.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9891 -154.8789 -155.4570 -11.3570 8.2969 2.5919

JOB |

Energies

Energy Value Units
SCF Done: -1120.05207495 Eh
Zero-point correction 0.515133 Eh
Thermal correction to Energy 0.540341 Eh
Thermal correction to Enthalpy 0.541285 Eh
Thermal correction to Gibbs Free Energy 0.463397 Eh
Sum of electronic and zero-point Energies -1119.536942 Eh
Sum of electronic and thermal Energies -1119.511734 Eh
Sum of electronic and thermal Enthalpies -1119.510790 Eh
Sum of electronic and thermal Free Energies -1119.588678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7364 3.0194 -1.1153 4.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0801 -155.3005 -154.8294 11.9812 7.4070 -2.5884

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