GENERAL INFO

Title: 000086027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 O 2
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: -658.112620919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3446 0.8790 3.6880 4.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4356 -89.8075 -93.2840 -5.7806 1.8068 1.2097

JOB |

Energies

Energy Value Units
SCF Done: -658.112659963 Eh
Zero-point correction 0.320482 Eh
Thermal correction to Energy 0.338046 Eh
Thermal correction to Enthalpy 0.338990 Eh
Thermal correction to Gibbs Free Energy 0.277180 Eh
Sum of electronic and zero-point Energies -657.792178 Eh
Sum of electronic and thermal Energies -657.774614 Eh
Sum of electronic and thermal Enthalpies -657.773670 Eh
Sum of electronic and thermal Free Energies -657.835480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4032 -1.1276 -3.5975 4.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8129 -90.1452 -93.8498 5.9674 -2.2701 1.0322

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