GENERAL INFO

Title: 000164714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1042.51390715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6364 0.1048 -0.3279 3.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9418 -133.2628 -144.7786 -5.8402 -25.4118 0.4421

JOB |

Energies

Energy Value Units
SCF Done: -1042.51391484 Eh
Zero-point correction 0.465897 Eh
Thermal correction to Energy 0.489308 Eh
Thermal correction to Enthalpy 0.490252 Eh
Thermal correction to Gibbs Free Energy 0.414626 Eh
Sum of electronic and zero-point Energies -1042.048018 Eh
Sum of electronic and thermal Energies -1042.024607 Eh
Sum of electronic and thermal Enthalpies -1042.023662 Eh
Sum of electronic and thermal Free Energies -1042.099288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6377 -0.0886 0.3181 3.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.4532 -133.3067 -144.6364 6.2619 25.1711 0.2832

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