GENERAL INFO

Title: 000231501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140023
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: -577.505883112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1091 1.3407 2.0344 3.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1253 -73.6161 -76.4972 0.7613 -0.6995 -2.3889

JOB |

Energies

Energy Value Units
SCF Done: -577.505809959 Eh
Zero-point correction 0.239543 Eh
Thermal correction to Energy 0.252305 Eh
Thermal correction to Enthalpy 0.253249 Eh
Thermal correction to Gibbs Free Energy 0.199798 Eh
Sum of electronic and zero-point Energies -577.266267 Eh
Sum of electronic and thermal Energies -577.253505 Eh
Sum of electronic and thermal Enthalpies -577.252561 Eh
Sum of electronic and thermal Free Energies -577.306012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1423 0.1785 -2.4012 3.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0525 -72.2971 -77.9764 -0.8517 -0.4792 0.1398

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