GENERAL INFO

Title: 000175124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -546.134824043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7214 0.9451 0.4183 2.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7249 -81.6320 -84.3642 -3.4310 -2.4525 -1.8897

JOB |

Energies

Energy Value Units
SCF Done: -546.134833754 Eh
Zero-point correction 0.337052 Eh
Thermal correction to Energy 0.352432 Eh
Thermal correction to Enthalpy 0.353376 Eh
Thermal correction to Gibbs Free Energy 0.295396 Eh
Sum of electronic and zero-point Energies -545.797782 Eh
Sum of electronic and thermal Energies -545.782402 Eh
Sum of electronic and thermal Enthalpies -545.781458 Eh
Sum of electronic and thermal Free Energies -545.839438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6806 1.0261 0.3934 2.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2633 -82.1135 -84.2199 -3.8769 -2.2771 -2.1387

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