GENERAL INFO

Title: 000296918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O4
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: -691.920105056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0317 -0.1181 -1.8570 1.8610

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5493 -81.2750 -86.4319 4.9720 -0.2965 -0.3017

JOB |

Energies

Energy Value Units
SCF Done: -691.920117352 Eh
Zero-point correction 0.268834 Eh
Thermal correction to Energy 0.285823 Eh
Thermal correction to Enthalpy 0.286767 Eh
Thermal correction to Gibbs Free Energy 0.222306 Eh
Sum of electronic and zero-point Energies -691.651283 Eh
Sum of electronic and thermal Energies -691.634294 Eh
Sum of electronic and thermal Enthalpies -691.633350 Eh
Sum of electronic and thermal Free Energies -691.697811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0086 0.0125 1.8608 1.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2333 -82.5726 -86.3644 -5.5994 0.0568 -0.0282

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