GENERAL INFO

Title: 000140200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108378
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: -464.283377536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3433 1.2244 1.3144 2.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7487 -63.0880 -62.7489 2.7848 -1.7160 -0.2322

JOB |

Energies

Energy Value Units
SCF Done: -464.283300021 Eh
Zero-point correction 0.227468 Eh
Thermal correction to Energy 0.239088 Eh
Thermal correction to Enthalpy 0.240032 Eh
Thermal correction to Gibbs Free Energy 0.191537 Eh
Sum of electronic and zero-point Energies -464.055832 Eh
Sum of electronic and thermal Energies -464.044212 Eh
Sum of electronic and thermal Enthalpies -464.043268 Eh
Sum of electronic and thermal Free Energies -464.091763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4206 1.1850 1.2685 2.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3897 -63.4416 -62.8107 2.4740 -1.8637 -0.1141

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