GENERAL INFO

Title: 000093856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64856
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: -616.735854484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0426 2.9141 1.0686 3.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0610 -85.8209 -77.7505 2.9339 0.3954 -0.9854

JOB |

Energies

Energy Value Units
SCF Done: -616.735838825 Eh
Zero-point correction 0.267254 Eh
Thermal correction to Energy 0.281702 Eh
Thermal correction to Enthalpy 0.282646 Eh
Thermal correction to Gibbs Free Energy 0.223839 Eh
Sum of electronic and zero-point Energies -616.468585 Eh
Sum of electronic and thermal Energies -616.454137 Eh
Sum of electronic and thermal Enthalpies -616.453193 Eh
Sum of electronic and thermal Free Energies -616.512000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0246 2.8918 1.1280 3.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1200 -85.9716 -77.8209 3.0593 0.2497 -1.2548

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