GENERAL INFO

Title: 000228495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142303
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: -1044.91314719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2740 0.5122 0.0729 1.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8505 -143.9974 -147.0965 -4.5993 14.2155 2.7493

JOB |

Energies

Energy Value Units
SCF Done: -1044.91319205 Eh
Zero-point correction 0.510980 Eh
Thermal correction to Energy 0.535060 Eh
Thermal correction to Enthalpy 0.536004 Eh
Thermal correction to Gibbs Free Energy 0.460367 Eh
Sum of electronic and zero-point Energies -1044.402212 Eh
Sum of electronic and thermal Energies -1044.378132 Eh
Sum of electronic and thermal Enthalpies -1044.377188 Eh
Sum of electronic and thermal Free Energies -1044.452825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2752 0.5078 -0.0851 1.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2298 -144.2646 -146.4543 5.4294 13.4290 -2.8278

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