GENERAL INFO

Title: 000176505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -464.305987359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5650 0.2490 -1.2893 1.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2728 -58.1761 -68.9391 1.5784 3.3087 0.3867

JOB |

Energies

Energy Value Units
SCF Done: -464.305978458 Eh
Zero-point correction 0.226684 Eh
Thermal correction to Energy 0.239402 Eh
Thermal correction to Enthalpy 0.240346 Eh
Thermal correction to Gibbs Free Energy 0.187563 Eh
Sum of electronic and zero-point Energies -464.079295 Eh
Sum of electronic and thermal Energies -464.066577 Eh
Sum of electronic and thermal Enthalpies -464.065633 Eh
Sum of electronic and thermal Free Energies -464.118416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5602 0.2752 -1.2862 1.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3480 -58.1747 -68.9895 1.4701 3.4035 0.6095

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