GENERAL INFO

Title: 000266760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O2
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: -582.044253412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2723 -0.0636 -1.3780 1.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8671 -79.1446 -86.9109 1.4579 0.4307 -2.9840

JOB |

Energies

Energy Value Units
SCF Done: -582.044323912 Eh
Zero-point correction 0.310758 Eh
Thermal correction to Energy 0.327032 Eh
Thermal correction to Enthalpy 0.327976 Eh
Thermal correction to Gibbs Free Energy 0.268581 Eh
Sum of electronic and zero-point Energies -581.733566 Eh
Sum of electronic and thermal Energies -581.717292 Eh
Sum of electronic and thermal Enthalpies -581.716348 Eh
Sum of electronic and thermal Free Energies -581.775743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2095 -0.2781 1.3624 1.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9020 -78.2414 -87.5314 -1.3900 -1.0718 -0.7703

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