GENERAL INFO

Title: 000244766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148969
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: -506.901020377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9510 -0.0096 1.1908 2.2858

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3576 -77.2158 -77.8052 -0.0304 5.6052 0.0064

JOB |

Energies

Energy Value Units
SCF Done: -506.901040145 Eh
Zero-point correction 0.307131 Eh
Thermal correction to Energy 0.321485 Eh
Thermal correction to Enthalpy 0.322430 Eh
Thermal correction to Gibbs Free Energy 0.267375 Eh
Sum of electronic and zero-point Energies -506.593909 Eh
Sum of electronic and thermal Energies -506.579555 Eh
Sum of electronic and thermal Enthalpies -506.578611 Eh
Sum of electronic and thermal Free Energies -506.633665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9358 0.0042 -1.2158 2.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2554 -77.2157 -77.9080 0.0048 -5.6679 0.0075

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