GENERAL INFO

Title: 000095635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60791
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: -540.594865222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5063 2.9711 0.5960 3.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3088 -68.7964 -70.8151 0.5224 -0.7577 1.3139

JOB |

Energies

Energy Value Units
SCF Done: -540.594879210 Eh
Zero-point correction 0.252381 Eh
Thermal correction to Energy 0.267090 Eh
Thermal correction to Enthalpy 0.268035 Eh
Thermal correction to Gibbs Free Energy 0.209140 Eh
Sum of electronic and zero-point Energies -540.342498 Eh
Sum of electronic and thermal Energies -540.327789 Eh
Sum of electronic and thermal Enthalpies -540.326845 Eh
Sum of electronic and thermal Free Energies -540.385740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4232 3.0339 0.4703 3.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3696 -69.1799 -70.9191 0.8651 -1.2127 0.9788

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