GENERAL INFO

Title: 000070332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -652.629970062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0499 1.1313 0.3842 1.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2836 -84.7680 -76.0960 -1.0383 6.3110 -0.3100

JOB |

Energies

Energy Value Units
SCF Done: -652.629954661 Eh
Zero-point correction 0.241656 Eh
Thermal correction to Energy 0.256493 Eh
Thermal correction to Enthalpy 0.257438 Eh
Thermal correction to Gibbs Free Energy 0.197666 Eh
Sum of electronic and zero-point Energies -652.388298 Eh
Sum of electronic and thermal Energies -652.373461 Eh
Sum of electronic and thermal Enthalpies -652.372517 Eh
Sum of electronic and thermal Free Energies -652.432288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0712 0.4358 1.1112 1.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6884 -79.1911 -81.4285 -5.7311 3.7732 -4.4866

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