GENERAL INFO

Title: 000129741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 O 3
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: -1044.91166476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5374 0.9407 -1.5282 1.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4078 -142.3320 -147.8270 7.8684 9.0629 -7.7799

JOB |

Energies

Energy Value Units
SCF Done: -1044.91164408 Eh
Zero-point correction 0.512324 Eh
Thermal correction to Energy 0.536173 Eh
Thermal correction to Enthalpy 0.537117 Eh
Thermal correction to Gibbs Free Energy 0.461971 Eh
Sum of electronic and zero-point Energies -1044.399320 Eh
Sum of electronic and thermal Energies -1044.375471 Eh
Sum of electronic and thermal Enthalpies -1044.374527 Eh
Sum of electronic and thermal Free Energies -1044.449674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4875 -0.9854 1.5165 1.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6616 -142.1753 -147.8252 -8.0145 -8.9438 -7.5055

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