GENERAL INFO

Title: 000252520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159165
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: -617.922195614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6329 0.9457 0.2544 3.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6505 -86.3349 -81.2918 -3.6109 4.8328 3.1078

JOB |

Energies

Energy Value Units
SCF Done: -617.922180785 Eh
Zero-point correction 0.287964 Eh
Thermal correction to Energy 0.303061 Eh
Thermal correction to Enthalpy 0.304005 Eh
Thermal correction to Gibbs Free Energy 0.247588 Eh
Sum of electronic and zero-point Energies -617.634217 Eh
Sum of electronic and thermal Energies -617.619120 Eh
Sum of electronic and thermal Enthalpies -617.618176 Eh
Sum of electronic and thermal Free Energies -617.674593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5470 -1.2564 -0.0176 3.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4294 -86.8223 -81.8229 2.2229 -4.1492 3.6785

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