GENERAL INFO

Title: 000166894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -584.181392073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0738 1.2968 -1.2437 1.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8039 -89.2643 -90.0193 4.7461 -5.6465 4.5752

JOB |

Energies

Energy Value Units
SCF Done: -584.181413084 Eh
Zero-point correction 0.340749 Eh
Thermal correction to Energy 0.357399 Eh
Thermal correction to Enthalpy 0.358344 Eh
Thermal correction to Gibbs Free Energy 0.297565 Eh
Sum of electronic and zero-point Energies -583.840664 Eh
Sum of electronic and thermal Energies -583.824014 Eh
Sum of electronic and thermal Enthalpies -583.823069 Eh
Sum of electronic and thermal Free Energies -583.883848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1640 1.5198 -0.9473 1.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5700 -90.6855 -87.7843 5.9329 -4.5751 3.9440

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