GENERAL INFO

Title: 000166500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103593
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: -658.155602518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5765 -0.0877 -1.2764 1.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4377 -89.8873 -97.8380 0.5873 -0.3758 -1.0981

JOB |

Energies

Energy Value Units
SCF Done: -658.155562759 Eh
Zero-point correction 0.321430 Eh
Thermal correction to Energy 0.339362 Eh
Thermal correction to Enthalpy 0.340306 Eh
Thermal correction to Gibbs Free Energy 0.275248 Eh
Sum of electronic and zero-point Energies -657.834133 Eh
Sum of electronic and thermal Energies -657.816201 Eh
Sum of electronic and thermal Enthalpies -657.815257 Eh
Sum of electronic and thermal Free Energies -657.880315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5768 0.0414 1.2785 1.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5442 -89.7948 -97.9178 -0.9067 0.2787 -0.9428

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