GENERAL INFO

Title: 000092747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59779
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: -968.570319380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0543 -1.3523 0.7441 5.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4929 -139.1586 -139.4499 -6.4282 -18.6132 -3.2882

JOB |

Energies

Energy Value Units
SCF Done: -968.570322580 Eh
Zero-point correction 0.485269 Eh
Thermal correction to Energy 0.507758 Eh
Thermal correction to Enthalpy 0.508702 Eh
Thermal correction to Gibbs Free Energy 0.435827 Eh
Sum of electronic and zero-point Energies -968.085053 Eh
Sum of electronic and thermal Energies -968.062565 Eh
Sum of electronic and thermal Enthalpies -968.061620 Eh
Sum of electronic and thermal Free Energies -968.134496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0495 1.3603 0.7627 5.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5207 -139.0223 -139.7640 -6.1937 19.1110 3.3192

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