GENERAL INFO

Title: 000225829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O4
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: -653.801139875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4596 0.0370 1.5094 2.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4849 -77.1146 -85.5547 1.5895 -1.2360 -1.8338

JOB |

Energies

Energy Value Units
SCF Done: -653.801148860 Eh
Zero-point correction 0.262198 Eh
Thermal correction to Energy 0.278106 Eh
Thermal correction to Enthalpy 0.279050 Eh
Thermal correction to Gibbs Free Energy 0.216806 Eh
Sum of electronic and zero-point Energies -653.538951 Eh
Sum of electronic and thermal Energies -653.523043 Eh
Sum of electronic and thermal Enthalpies -653.522099 Eh
Sum of electronic and thermal Free Energies -653.584343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4218 1.0286 1.1538 2.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4761 -79.1569 -83.6629 1.2581 -0.1389 -3.9292

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