GENERAL INFO

Title: 000009896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 O 1
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: -893.395695945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6082 -0.0303 -1.6343 1.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5469 -133.3094 -136.7637 -1.4745 6.3552 2.7056

JOB |

Energies

Energy Value Units
SCF Done: -893.395743594 Eh
Zero-point correction 0.481145 Eh
Thermal correction to Energy 0.502298 Eh
Thermal correction to Enthalpy 0.503242 Eh
Thermal correction to Gibbs Free Energy 0.433156 Eh
Sum of electronic and zero-point Energies -892.914598 Eh
Sum of electronic and thermal Energies -892.893446 Eh
Sum of electronic and thermal Enthalpies -892.892501 Eh
Sum of electronic and thermal Free Energies -892.962588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6012 0.0059 1.6369 1.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4364 -133.4383 -136.6993 1.6202 6.2687 -2.7803

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