GENERAL INFO

Title: 000113427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87609
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: -540.598831634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3468 1.0523 -0.1618 1.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6586 -66.2194 -71.0033 4.9084 11.3341 -1.9276

JOB |

Energies

Energy Value Units
SCF Done: -540.598823770 Eh
Zero-point correction 0.252924 Eh
Thermal correction to Energy 0.267650 Eh
Thermal correction to Enthalpy 0.268594 Eh
Thermal correction to Gibbs Free Energy 0.210330 Eh
Sum of electronic and zero-point Energies -540.345900 Eh
Sum of electronic and thermal Energies -540.331174 Eh
Sum of electronic and thermal Enthalpies -540.330230 Eh
Sum of electronic and thermal Free Energies -540.388493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2723 -1.0830 0.0814 1.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0225 -65.5020 -71.3828 -3.1281 -11.7887 -0.7558

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