GENERAL INFO

Title: 000104534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 3
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: -617.879235910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8871 1.5363 -3.1572 3.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9225 -81.1216 -86.2811 -0.2832 -1.3081 3.6274

JOB |

Energies

Energy Value Units
SCF Done: -617.879194509 Eh
Zero-point correction 0.282365 Eh
Thermal correction to Energy 0.298975 Eh
Thermal correction to Enthalpy 0.299919 Eh
Thermal correction to Gibbs Free Energy 0.238557 Eh
Sum of electronic and zero-point Energies -617.596830 Eh
Sum of electronic and thermal Energies -617.580220 Eh
Sum of electronic and thermal Enthalpies -617.579276 Eh
Sum of electronic and thermal Free Energies -617.640637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9451 1.0623 3.3309 3.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9535 -80.2673 -87.3282 0.2034 -1.5761 -2.8425

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