GENERAL INFO

Title: 000225466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O3
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: -617.945157206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7041 1.5421 2.1867 3.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6126 -81.1942 -85.2597 0.3521 -2.1929 -3.1323

JOB |

Energies

Energy Value Units
SCF Done: -617.945173947 Eh
Zero-point correction 0.286175 Eh
Thermal correction to Energy 0.302557 Eh
Thermal correction to Enthalpy 0.303501 Eh
Thermal correction to Gibbs Free Energy 0.241716 Eh
Sum of electronic and zero-point Energies -617.658999 Eh
Sum of electronic and thermal Energies -617.642617 Eh
Sum of electronic and thermal Enthalpies -617.641673 Eh
Sum of electronic and thermal Free Energies -617.703458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8035 -1.4990 -2.0892 3.8041

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7167 -81.3693 -85.1722 0.0208 2.7646 -3.2631

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