GENERAL INFO

Title: 000086302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 3
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: -540.564680182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.6642 0.0000 4.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4742 -71.4205 -68.5139 0.0002 0.0673 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -540.564680181 Eh
Zero-point correction 0.252925 Eh
Thermal correction to Energy 0.267872 Eh
Thermal correction to Enthalpy 0.268816 Eh
Thermal correction to Gibbs Free Energy 0.208733 Eh
Sum of electronic and zero-point Energies -540.311756 Eh
Sum of electronic and thermal Energies -540.296808 Eh
Sum of electronic and thermal Enthalpies -540.295864 Eh
Sum of electronic and thermal Free Energies -540.355947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.6642 0.0000 4.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4742 -71.8557 -68.5139 0.0001 -0.0630 0.0001

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