GENERAL INFO

Title: 000175522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107110
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: -578.680055749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9974 -1.8248 1.8278 2.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1755 -74.4085 -74.6467 4.8763 0.5977 1.1981

JOB |

Energies

Energy Value Units
SCF Done: -578.680042021 Eh
Zero-point correction 0.258602 Eh
Thermal correction to Energy 0.273796 Eh
Thermal correction to Enthalpy 0.274741 Eh
Thermal correction to Gibbs Free Energy 0.213997 Eh
Sum of electronic and zero-point Energies -578.421440 Eh
Sum of electronic and thermal Energies -578.406246 Eh
Sum of electronic and thermal Enthalpies -578.405301 Eh
Sum of electronic and thermal Free Energies -578.466045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0184 1.7619 -1.8771 2.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9011 -74.3381 -74.7714 -4.6929 -0.4434 1.0598

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