GENERAL INFO

Title: 000091861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 4
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: -731.164594456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0579 1.2462 -2.7281 3.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1036 -84.7899 -97.4615 -0.3048 9.4297 2.2999

JOB |

Energies

Energy Value Units
SCF Done: -731.164611422 Eh
Zero-point correction 0.295000 Eh
Thermal correction to Energy 0.314146 Eh
Thermal correction to Enthalpy 0.315090 Eh
Thermal correction to Gibbs Free Energy 0.243871 Eh
Sum of electronic and zero-point Energies -730.869611 Eh
Sum of electronic and thermal Energies -730.850466 Eh
Sum of electronic and thermal Enthalpies -730.849521 Eh
Sum of electronic and thermal Free Energies -730.920740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1128 1.2582 -2.7008 3.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3191 -84.8228 -97.3598 -0.4120 9.7421 2.1259

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