GENERAL INFO

Title: 000106731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86394
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: -546.142007468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9139 0.1016 -0.9914 2.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2714 -84.4934 -80.3018 -0.6565 -5.9247 -1.4465

JOB |

Energies

Energy Value Units
SCF Done: -546.142009647 Eh
Zero-point correction 0.336934 Eh
Thermal correction to Energy 0.352531 Eh
Thermal correction to Enthalpy 0.353475 Eh
Thermal correction to Gibbs Free Energy 0.294183 Eh
Sum of electronic and zero-point Energies -545.805075 Eh
Sum of electronic and thermal Energies -545.789479 Eh
Sum of electronic and thermal Enthalpies -545.788535 Eh
Sum of electronic and thermal Free Energies -545.847827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9169 -0.1090 -0.9849 2.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2547 -84.4530 -80.3358 -0.6366 5.8855 1.5315

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