GENERAL INFO

Title: 000219499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128850
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: -547.342458120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8245 -0.0480 0.4237 1.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1359 -84.4509 -85.1249 4.5063 -1.6523 -0.2489

JOB |

Energies

Energy Value Units
SCF Done: -547.342489460 Eh
Zero-point correction 0.356130 Eh
Thermal correction to Energy 0.373999 Eh
Thermal correction to Enthalpy 0.374943 Eh
Thermal correction to Gibbs Free Energy 0.309676 Eh
Sum of electronic and zero-point Energies -546.986360 Eh
Sum of electronic and thermal Energies -546.968491 Eh
Sum of electronic and thermal Enthalpies -546.967546 Eh
Sum of electronic and thermal Free Energies -547.032813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8218 -0.0322 0.4365 1.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1806 -84.4258 -85.1455 4.5164 -1.7716 -0.2266

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