GENERAL INFO

Title: 000112464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88060
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: -578.617923126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2240 2.8981 -1.0375 3.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3182 -73.0210 -76.4522 1.4427 -1.5997 -0.6030

JOB |

Energies

Energy Value Units
SCF Done: -578.617938157 Eh
Zero-point correction 0.256909 Eh
Thermal correction to Energy 0.272459 Eh
Thermal correction to Enthalpy 0.273403 Eh
Thermal correction to Gibbs Free Energy 0.212018 Eh
Sum of electronic and zero-point Energies -578.361029 Eh
Sum of electronic and thermal Energies -578.345479 Eh
Sum of electronic and thermal Enthalpies -578.344535 Eh
Sum of electronic and thermal Free Energies -578.405921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1430 3.0398 0.6524 3.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0150 -73.5069 -76.5689 -1.0169 -1.6384 -0.0737

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