GENERAL INFO

Title: 000106872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86305
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: -856.535076596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1120 -0.2876 -1.1734 1.2133

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8581 -131.5150 -132.1548 -0.0437 4.2706 1.5097

JOB |

Energies

Energy Value Units
SCF Done: -856.534925034 Eh
Zero-point correction 0.493665 Eh
Thermal correction to Energy 0.516543 Eh
Thermal correction to Enthalpy 0.517487 Eh
Thermal correction to Gibbs Free Energy 0.443150 Eh
Sum of electronic and zero-point Energies -856.041260 Eh
Sum of electronic and thermal Energies -856.018382 Eh
Sum of electronic and thermal Enthalpies -856.017438 Eh
Sum of electronic and thermal Free Energies -856.091775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1020 -0.3594 -1.1548 1.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9308 -131.3426 -132.3469 0.2236 4.2864 1.4559

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