GENERAL INFO

Title: 000231759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139809
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: -617.941884370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4136 1.3202 1.0477 1.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3989 -84.7112 -81.4242 -1.5281 8.5378 3.1234

JOB |

Energies

Energy Value Units
SCF Done: -617.941828799 Eh
Zero-point correction 0.285540 Eh
Thermal correction to Energy 0.301889 Eh
Thermal correction to Enthalpy 0.302833 Eh
Thermal correction to Gibbs Free Energy 0.242268 Eh
Sum of electronic and zero-point Energies -617.656289 Eh
Sum of electronic and thermal Energies -617.639940 Eh
Sum of electronic and thermal Enthalpies -617.638995 Eh
Sum of electronic and thermal Free Energies -617.699560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1418 1.6825 0.4025 1.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9149 -82.5376 -87.2179 -2.2172 5.4443 1.2663

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