GENERAL INFO

Title: 000028204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 O 2
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: -968.565656836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6310 0.5222 -1.3398 3.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9394 -131.2893 -142.2936 -2.5751 -17.8919 -0.0341

JOB |

Energies

Energy Value Units
SCF Done: -968.565672880 Eh
Zero-point correction 0.484354 Eh
Thermal correction to Energy 0.507056 Eh
Thermal correction to Enthalpy 0.508001 Eh
Thermal correction to Gibbs Free Energy 0.434823 Eh
Sum of electronic and zero-point Energies -968.081319 Eh
Sum of electronic and thermal Energies -968.058616 Eh
Sum of electronic and thermal Enthalpies -968.057672 Eh
Sum of electronic and thermal Free Energies -968.130850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6295 -0.4744 1.3612 3.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6719 -131.3103 -142.3013 3.0828 17.9478 -0.4266

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