GENERAL INFO

Title: 000041325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27474
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: -583.000096095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8526 1.2804 -0.1623 4.0631

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9456 -85.5192 -85.7221 5.4231 -1.6759 0.1053

JOB |

Energies

Energy Value Units
SCF Done: -583.000080454 Eh
Zero-point correction 0.323716 Eh
Thermal correction to Energy 0.337300 Eh
Thermal correction to Enthalpy 0.338244 Eh
Thermal correction to Gibbs Free Energy 0.285017 Eh
Sum of electronic and zero-point Energies -582.676365 Eh
Sum of electronic and thermal Energies -582.662780 Eh
Sum of electronic and thermal Enthalpies -582.661836 Eh
Sum of electronic and thermal Free Energies -582.715063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8606 1.2408 0.2523 4.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4036 -85.3883 -85.7966 -5.2133 -2.2051 -0.1831

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