GENERAL INFO

Title: 000220362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O4
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: -731.169997094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7099 1.6760 -0.9004 2.0307

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4418 -88.1944 -95.1081 -6.5071 -0.7491 3.8348

JOB |

Energies

Energy Value Units
SCF Done: -731.170009511 Eh
Zero-point correction 0.296504 Eh
Thermal correction to Energy 0.314572 Eh
Thermal correction to Enthalpy 0.315516 Eh
Thermal correction to Gibbs Free Energy 0.248307 Eh
Sum of electronic and zero-point Energies -730.873506 Eh
Sum of electronic and thermal Energies -730.855438 Eh
Sum of electronic and thermal Enthalpies -730.854494 Eh
Sum of electronic and thermal Free Energies -730.921702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6644 -1.6818 -0.9242 2.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9307 -88.6131 -95.2797 -6.9012 0.6072 -3.4132

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