GENERAL INFO

Title: 000219493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26O
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: -547.333942675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4930 -1.1126 0.5995 1.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4619 -87.9371 -85.4440 -0.7587 2.5983 1.4944

JOB |

Energies

Energy Value Units
SCF Done: -547.333981375 Eh
Zero-point correction 0.355341 Eh
Thermal correction to Energy 0.373005 Eh
Thermal correction to Enthalpy 0.373949 Eh
Thermal correction to Gibbs Free Energy 0.311526 Eh
Sum of electronic and zero-point Energies -546.978640 Eh
Sum of electronic and thermal Energies -546.960977 Eh
Sum of electronic and thermal Enthalpies -546.960033 Eh
Sum of electronic and thermal Free Energies -547.022455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5425 1.0680 -0.5528 1.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6736 -87.9648 -85.2576 1.0109 -2.6433 1.3508

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