GENERAL INFO

Title: 000074137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -465.451323015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4435 1.4487 -1.3318 2.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9513 -60.2793 -64.7299 1.2283 -1.8780 -1.3391

JOB |

Energies

Energy Value Units
SCF Done: -465.451354435 Eh
Zero-point correction 0.248785 Eh
Thermal correction to Energy 0.262466 Eh
Thermal correction to Enthalpy 0.263410 Eh
Thermal correction to Gibbs Free Energy 0.207479 Eh
Sum of electronic and zero-point Energies -465.202569 Eh
Sum of electronic and thermal Energies -465.188888 Eh
Sum of electronic and thermal Enthalpies -465.187944 Eh
Sum of electronic and thermal Free Energies -465.243875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5109 1.4220 1.2849 2.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7472 -60.3952 -64.7854 -1.1736 -1.9691 1.0602

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