GENERAL INFO

Title: 000077599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -694.215506051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.0005 3.7939 3.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2700 -76.8178 -84.8245 -2.0835 -0.0012 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -694.215475963 Eh
Zero-point correction 0.311062 Eh
Thermal correction to Energy 0.330054 Eh
Thermal correction to Enthalpy 0.330999 Eh
Thermal correction to Gibbs Free Energy 0.261279 Eh
Sum of electronic and zero-point Energies -693.904414 Eh
Sum of electronic and thermal Energies -693.885422 Eh
Sum of electronic and thermal Enthalpies -693.884477 Eh
Sum of electronic and thermal Free Energies -693.954196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0004 -3.7944 3.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4749 -76.6137 -84.7683 1.6635 0.0006 -0.0003

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