GENERAL INFO

Title: 000092745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59802
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: -968.578842106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4358 0.7612 0.6045 1.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1774 -135.1922 -143.0609 4.8838 -25.3591 -0.2113

JOB |

Energies

Energy Value Units
SCF Done: -968.578799031 Eh
Zero-point correction 0.484934 Eh
Thermal correction to Energy 0.507328 Eh
Thermal correction to Enthalpy 0.508272 Eh
Thermal correction to Gibbs Free Energy 0.435048 Eh
Sum of electronic and zero-point Energies -968.093865 Eh
Sum of electronic and thermal Energies -968.071471 Eh
Sum of electronic and thermal Enthalpies -968.070527 Eh
Sum of electronic and thermal Free Energies -968.143751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4340 -0.7380 0.6339 1.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8240 -135.2534 -143.4216 5.9277 25.5025 -0.1719

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