GENERAL INFO

Title: 000162452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 O 1
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: -583.000491469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1694 1.0371 -1.1959 1.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3011 -84.9242 -89.5597 -3.0764 2.9033 3.2211

JOB |

Energies

Energy Value Units
SCF Done: -583.000527656 Eh
Zero-point correction 0.320447 Eh
Thermal correction to Energy 0.335008 Eh
Thermal correction to Enthalpy 0.335952 Eh
Thermal correction to Gibbs Free Energy 0.281186 Eh
Sum of electronic and zero-point Energies -582.680081 Eh
Sum of electronic and thermal Energies -582.665520 Eh
Sum of electronic and thermal Enthalpies -582.664576 Eh
Sum of electronic and thermal Free Energies -582.719342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1887 1.0054 -1.2196 1.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1991 -84.7614 -89.7102 -2.9811 2.8942 3.0938

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