GENERAL INFO

Title: 000155388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -616.713930695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2225 0.0019 -0.0007 4.2225

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1752 -81.9514 -81.9540 0.0046 -0.0021 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -616.713825441 Eh
Zero-point correction 0.266151 Eh
Thermal correction to Energy 0.278262 Eh
Thermal correction to Enthalpy 0.279206 Eh
Thermal correction to Gibbs Free Energy 0.230005 Eh
Sum of electronic and zero-point Energies -616.447674 Eh
Sum of electronic and thermal Energies -616.435564 Eh
Sum of electronic and thermal Enthalpies -616.434619 Eh
Sum of electronic and thermal Free Energies -616.483821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2221 0.0011 0.0010 4.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4107 -81.9550 -81.9529 0.0042 0.0018 0.0021

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