GENERAL INFO

Title: 000226023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H34O3
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: -1044.90690957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4711 1.5741 -4.4845 4.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9011 -141.8767 -143.8209 -5.5296 -1.4670 1.9197

JOB |

Energies

Energy Value Units
SCF Done: -1044.90689445 Eh
Zero-point correction 0.512423 Eh
Thermal correction to Energy 0.536448 Eh
Thermal correction to Enthalpy 0.537392 Eh
Thermal correction to Gibbs Free Energy 0.461566 Eh
Sum of electronic and zero-point Energies -1044.394472 Eh
Sum of electronic and thermal Energies -1044.370446 Eh
Sum of electronic and thermal Enthalpies -1044.369502 Eh
Sum of electronic and thermal Free Energies -1044.445329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4738 -1.5431 -4.4950 4.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9229 -141.8419 -143.9019 -5.2331 1.5675 -2.0051

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