GENERAL INFO

Title: 000111691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 36 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: -970.909807995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5284 -0.3874 0.5565 0.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7920 -142.1283 -145.8995 3.9911 0.0165 0.2702

JOB |

Energies

Energy Value Units
SCF Done: -970.909794397 Eh
Zero-point correction 0.519104 Eh
Thermal correction to Energy 0.547890 Eh
Thermal correction to Enthalpy 0.548835 Eh
Thermal correction to Gibbs Free Energy 0.453811 Eh
Sum of electronic and zero-point Energies -970.390691 Eh
Sum of electronic and thermal Energies -970.361904 Eh
Sum of electronic and thermal Enthalpies -970.360960 Eh
Sum of electronic and thermal Free Energies -970.455983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5388 -0.3383 -0.5777 0.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9834 -141.8639 -145.8903 -3.9369 -0.1855 -0.0234

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