GENERAL INFO

Title: 000102655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -691.760580843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2130 1.5796 -0.5718 2.7784

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0616 -79.9598 -90.9598 -4.6800 28.5944 1.0745

JOB |

Energies

Energy Value Units
SCF Done: -691.760568230 Eh
Zero-point correction 0.265133 Eh
Thermal correction to Energy 0.283323 Eh
Thermal correction to Enthalpy 0.284267 Eh
Thermal correction to Gibbs Free Energy 0.214734 Eh
Sum of electronic and zero-point Energies -691.495435 Eh
Sum of electronic and thermal Energies -691.477245 Eh
Sum of electronic and thermal Enthalpies -691.476301 Eh
Sum of electronic and thermal Free Energies -691.545834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1762 -0.1716 -1.7185 2.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4147 -86.5528 -81.1288 26.5380 13.4997 -2.8614

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