GENERAL INFO

Title: 000095300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61085
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: -464.307186906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4475 1.1290 -1.3009 1.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4561 -61.0151 -65.6360 1.2764 -2.4962 5.6529

JOB |

Energies

Energy Value Units
SCF Done: -464.307199059 Eh
Zero-point correction 0.226675 Eh
Thermal correction to Energy 0.239460 Eh
Thermal correction to Enthalpy 0.240404 Eh
Thermal correction to Gibbs Free Energy 0.187688 Eh
Sum of electronic and zero-point Energies -464.080524 Eh
Sum of electronic and thermal Energies -464.067739 Eh
Sum of electronic and thermal Enthalpies -464.066795 Eh
Sum of electronic and thermal Free Energies -464.119511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4365 -1.0147 -1.3952 1.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4547 -60.1432 -66.6135 1.1260 2.5687 -5.2394

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