GENERAL INFO

Title: 000066341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -547.334564504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8402 -0.2635 -1.1187 2.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9672 -85.7611 -80.9458 -1.2345 -7.5194 0.7164

JOB |

Energies

Energy Value Units
SCF Done: -547.334555418 Eh
Zero-point correction 0.357058 Eh
Thermal correction to Energy 0.374998 Eh
Thermal correction to Enthalpy 0.375942 Eh
Thermal correction to Gibbs Free Energy 0.309201 Eh
Sum of electronic and zero-point Energies -546.977497 Eh
Sum of electronic and thermal Energies -546.959558 Eh
Sum of electronic and thermal Enthalpies -546.958613 Eh
Sum of electronic and thermal Free Energies -547.025354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8385 -0.2624 -1.1217 2.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9875 -85.7442 -80.9941 -1.1885 -7.5948 0.7646

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