GENERAL INFO

Title: 000111487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 4
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: -772.718881250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3104 1.5712 0.3298 2.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9499 -105.4427 -102.7627 -3.4102 -15.5811 -3.0754

JOB |

Energies

Energy Value Units
SCF Done: -772.718866464 Eh
Zero-point correction 0.367735 Eh
Thermal correction to Energy 0.388915 Eh
Thermal correction to Enthalpy 0.389860 Eh
Thermal correction to Gibbs Free Energy 0.316240 Eh
Sum of electronic and zero-point Energies -772.351132 Eh
Sum of electronic and thermal Energies -772.329951 Eh
Sum of electronic and thermal Enthalpies -772.329007 Eh
Sum of electronic and thermal Free Energies -772.402626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1124 -1.7068 0.3783 2.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8945 -105.7714 -102.3579 -1.9198 15.2612 5.1519

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