GENERAL INFO

Title: 000158755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -929.281695130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3078 3.9837 1.0787 4.1386

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7291 -144.0445 -135.0008 -8.4133 10.2615 3.6906

JOB |

Energies

Energy Value Units
SCF Done: -929.281681811 Eh
Zero-point correction 0.453222 Eh
Thermal correction to Energy 0.475829 Eh
Thermal correction to Enthalpy 0.476773 Eh
Thermal correction to Gibbs Free Energy 0.403872 Eh
Sum of electronic and zero-point Energies -928.828460 Eh
Sum of electronic and thermal Energies -928.805853 Eh
Sum of electronic and thermal Enthalpies -928.804908 Eh
Sum of electronic and thermal Free Energies -928.877810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3499 -3.9498 1.1849 4.1386

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5981 -144.6694 -134.8175 -9.0019 -9.8833 -3.2801

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