GENERAL INFO

Title: 000274502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O2
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: -658.108051848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7766 1.7833 -0.6649 2.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1599 -82.9415 -95.5344 -0.6616 -3.5650 -4.8848

JOB |

Energies

Energy Value Units
SCF Done: -658.108103747 Eh
Zero-point correction 0.324167 Eh
Thermal correction to Energy 0.339706 Eh
Thermal correction to Enthalpy 0.340651 Eh
Thermal correction to Gibbs Free Energy 0.280408 Eh
Sum of electronic and zero-point Energies -657.783937 Eh
Sum of electronic and thermal Energies -657.768397 Eh
Sum of electronic and thermal Enthalpies -657.767453 Eh
Sum of electronic and thermal Free Energies -657.827696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1115 -1.6695 0.4507 2.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7507 -82.6158 -96.3198 2.7140 3.0131 -3.9296

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