GENERAL INFO

Title: 000274467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O3
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: -577.504007727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7903 -0.0794 -0.1480 0.8080

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0556 -71.1422 -75.3115 4.0139 3.3340 -6.0992

JOB |

Energies

Energy Value Units
SCF Done: -577.503967000 Eh
Zero-point correction 0.237673 Eh
Thermal correction to Energy 0.250662 Eh
Thermal correction to Enthalpy 0.251607 Eh
Thermal correction to Gibbs Free Energy 0.199851 Eh
Sum of electronic and zero-point Energies -577.266294 Eh
Sum of electronic and thermal Energies -577.253305 Eh
Sum of electronic and thermal Enthalpies -577.252360 Eh
Sum of electronic and thermal Free Energies -577.304116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7881 0.0755 -0.1606 0.8078

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2494 -69.7285 -76.5580 3.6579 -3.8859 5.4030

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