GENERAL INFO

Title: 000226722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32O
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: -855.366003938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0257 0.3598 -0.8505 0.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9151 -126.7110 -131.9048 -0.2558 -3.9624 0.0485

JOB |

Energies

Energy Value Units
SCF Done: -855.366025921 Eh
Zero-point correction 0.469798 Eh
Thermal correction to Energy 0.492647 Eh
Thermal correction to Enthalpy 0.493591 Eh
Thermal correction to Gibbs Free Energy 0.417913 Eh
Sum of electronic and zero-point Energies -854.896228 Eh
Sum of electronic and thermal Energies -854.873379 Eh
Sum of electronic and thermal Enthalpies -854.872434 Eh
Sum of electronic and thermal Free Energies -854.948113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0283 0.3758 -0.8435 0.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8967 -126.7384 -131.9287 -0.2180 -3.8453 0.1737

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