GENERAL INFO

Title: 000230159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H36O2
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: -932.937609894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0442 -1.0215 1.1658 1.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4225 -139.2344 -139.4866 -1.7171 2.5222 3.6342

JOB |

Energies

Energy Value Units
SCF Done: -932.937484611 Eh
Zero-point correction 0.522695 Eh
Thermal correction to Energy 0.546891 Eh
Thermal correction to Enthalpy 0.547835 Eh
Thermal correction to Gibbs Free Energy 0.464982 Eh
Sum of electronic and zero-point Energies -932.414789 Eh
Sum of electronic and thermal Energies -932.390594 Eh
Sum of electronic and thermal Enthalpies -932.389649 Eh
Sum of electronic and thermal Free Energies -932.472502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0423 0.9174 -1.2510 1.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2197 -138.5664 -140.1455 1.3762 -2.5400 3.5396

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