GENERAL INFO

Title: 000093692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 2
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: -622.482554338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3557 -3.1033 1.8637 3.6373

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1115 -97.4333 -88.7392 2.7074 -2.9362 3.7416

JOB |

Energies

Energy Value Units
SCF Done: -622.482651517 Eh
Zero-point correction 0.358647 Eh
Thermal correction to Energy 0.377710 Eh
Thermal correction to Enthalpy 0.378655 Eh
Thermal correction to Gibbs Free Energy 0.311372 Eh
Sum of electronic and zero-point Energies -622.124004 Eh
Sum of electronic and thermal Energies -622.104941 Eh
Sum of electronic and thermal Enthalpies -622.103997 Eh
Sum of electronic and thermal Free Energies -622.171279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3541 2.8146 2.2773 3.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1417 -96.3529 -90.0137 2.2374 3.2659 -4.9119

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