GENERAL INFO

Title: 000001659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 38 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: -896.902783615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1936 -0.0562 -0.9260 2.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5525 -133.5827 -141.3781 0.4739 12.6836 0.2161

JOB |

Energies

Energy Value Units
SCF Done: -896.902737601 Eh
Zero-point correction 0.536795 Eh
Thermal correction to Energy 0.565427 Eh
Thermal correction to Enthalpy 0.566371 Eh
Thermal correction to Gibbs Free Energy 0.472102 Eh
Sum of electronic and zero-point Energies -896.365943 Eh
Sum of electronic and thermal Energies -896.337311 Eh
Sum of electronic and thermal Enthalpies -896.336367 Eh
Sum of electronic and thermal Free Energies -896.430635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2009 -0.0767 0.9072 2.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1438 -133.7897 -140.9427 1.5162 -12.5594 1.2904

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