GENERAL INFO

Title: 000092131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -856.508968330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3056 -1.3143 0.5920 2.7191

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0774 -131.6058 -128.1333 -5.8794 -2.1205 -1.3361

JOB |

Energies

Energy Value Units
SCF Done: -856.509044963 Eh
Zero-point correction 0.492694 Eh
Thermal correction to Energy 0.516000 Eh
Thermal correction to Enthalpy 0.516945 Eh
Thermal correction to Gibbs Free Energy 0.442194 Eh
Sum of electronic and zero-point Energies -856.016351 Eh
Sum of electronic and thermal Energies -855.993045 Eh
Sum of electronic and thermal Enthalpies -855.992100 Eh
Sum of electronic and thermal Free Energies -856.066851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2872 -1.3671 -0.5398 2.7187

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0113 -131.6869 -128.2311 6.0772 -2.3387 1.5056

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