GENERAL INFO

Title: 000286973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O
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: -583.028616861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9155 -1.3333 -0.9054 1.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9109 -86.0002 -86.9608 -1.5149 -3.2642 -2.2166

JOB |

Energies

Energy Value Units
SCF Done: -583.028578096 Eh
Zero-point correction 0.325022 Eh
Thermal correction to Energy 0.337691 Eh
Thermal correction to Enthalpy 0.338635 Eh
Thermal correction to Gibbs Free Energy 0.287873 Eh
Sum of electronic and zero-point Energies -582.703556 Eh
Sum of electronic and thermal Energies -582.690887 Eh
Sum of electronic and thermal Enthalpies -582.689943 Eh
Sum of electronic and thermal Free Energies -582.740705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8968 1.3443 -0.9077 1.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8798 -86.0446 -86.9482 -1.5745 3.2216 2.2551

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