GENERAL INFO

Title: 000240834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152551
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: -731.056788215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1611 -4.3637 2.6546 5.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8159 -90.6614 -93.8425 -1.8490 -4.9112 1.8793

JOB |

Energies

Energy Value Units
SCF Done: -731.056794677 Eh
Zero-point correction 0.298343 Eh
Thermal correction to Energy 0.314778 Eh
Thermal correction to Enthalpy 0.315723 Eh
Thermal correction to Gibbs Free Energy 0.254222 Eh
Sum of electronic and zero-point Energies -730.758451 Eh
Sum of electronic and thermal Energies -730.742016 Eh
Sum of electronic and thermal Enthalpies -730.741072 Eh
Sum of electronic and thermal Free Energies -730.802572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1857 -4.7978 1.7495 5.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3332 -91.2317 -93.2969 -3.0404 -5.6682 1.9490

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