GENERAL INFO

Title: 000285421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179293
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: -691.863431553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0902 1.2888 5.4819 5.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8675 -73.2505 -89.5854 -1.5697 4.1208 -1.4038

JOB |

Energies

Energy Value Units
SCF Done: -691.863458651 Eh
Zero-point correction 0.266084 Eh
Thermal correction to Energy 0.283620 Eh
Thermal correction to Enthalpy 0.284564 Eh
Thermal correction to Gibbs Free Energy 0.218855 Eh
Sum of electronic and zero-point Energies -691.597375 Eh
Sum of electronic and thermal Energies -691.579839 Eh
Sum of electronic and thermal Enthalpies -691.578894 Eh
Sum of electronic and thermal Free Energies -691.644604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0070 0.6807 5.3300 5.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9935 -75.6192 -90.3425 5.0584 2.3804 -3.8626

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