GENERAL INFO

Title: 000008190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 4
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: -615.705265762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6501 -1.6238 1.4316 2.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2561 -73.8111 -71.9434 -0.1320 10.8103 -1.3530

JOB |

Energies

Energy Value Units
SCF Done: -615.705264920 Eh
Zero-point correction 0.257165 Eh
Thermal correction to Energy 0.273390 Eh
Thermal correction to Enthalpy 0.274334 Eh
Thermal correction to Gibbs Free Energy 0.210486 Eh
Sum of electronic and zero-point Energies -615.448100 Eh
Sum of electronic and thermal Energies -615.431875 Eh
Sum of electronic and thermal Enthalpies -615.430931 Eh
Sum of electronic and thermal Free Energies -615.494779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6440 1.6493 1.4093 2.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2187 -73.7963 -72.0682 -0.3414 -10.8499 1.3367

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