GENERAL INFO

Title: 000228336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O
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: -506.890980651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0011 -0.0787 0.4558 2.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4963 -76.2871 -76.3938 3.0868 1.5087 2.1125

JOB |

Energies

Energy Value Units
SCF Done: -506.891039861 Eh
Zero-point correction 0.309447 Eh
Thermal correction to Energy 0.323176 Eh
Thermal correction to Enthalpy 0.324120 Eh
Thermal correction to Gibbs Free Energy 0.270779 Eh
Sum of electronic and zero-point Energies -506.581593 Eh
Sum of electronic and thermal Energies -506.567864 Eh
Sum of electronic and thermal Enthalpies -506.566919 Eh
Sum of electronic and thermal Free Energies -506.620261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0035 -0.0420 0.4491 2.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0715 -75.4702 -77.5753 3.4086 0.5843 1.6887

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