GENERAL INFO

Title: 000086720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -930.518422907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6820 -1.2751 -1.7789 3.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8679 -130.8763 -137.4584 0.8230 4.4828 4.1539

JOB |

Energies

Energy Value Units
SCF Done: -930.518450654 Eh
Zero-point correction 0.472648 Eh
Thermal correction to Energy 0.497271 Eh
Thermal correction to Enthalpy 0.498215 Eh
Thermal correction to Gibbs Free Energy 0.420976 Eh
Sum of electronic and zero-point Energies -930.045803 Eh
Sum of electronic and thermal Energies -930.021180 Eh
Sum of electronic and thermal Enthalpies -930.020236 Eh
Sum of electronic and thermal Free Energies -930.097475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6526 1.3753 -1.7487 3.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8007 -130.3885 -137.8331 1.1428 -4.5230 -3.8733

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