GENERAL INFO

Title: 000170250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -578.695282872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3764 3.3895 1.0920 3.5809

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6348 -84.0593 -73.4943 -7.1904 -3.7582 -4.0457

JOB |

Energies

Energy Value Units
SCF Done: -578.695267302 Eh
Zero-point correction 0.259242 Eh
Thermal correction to Energy 0.274319 Eh
Thermal correction to Enthalpy 0.275264 Eh
Thermal correction to Gibbs Free Energy 0.215295 Eh
Sum of electronic and zero-point Energies -578.436025 Eh
Sum of electronic and thermal Energies -578.420948 Eh
Sum of electronic and thermal Enthalpies -578.420004 Eh
Sum of electronic and thermal Free Energies -578.479972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0627 -3.5414 0.5273 3.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1145 -82.5621 -72.3237 9.8283 -0.1441 1.2496

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