GENERAL INFO

Title: 000067244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41410
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: -731.155348665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3582 -1.8923 -1.6546 2.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8657 -87.8102 -93.4388 5.1273 0.0449 0.1696

JOB |

Energies

Energy Value Units
SCF Done: -731.155364689 Eh
Zero-point correction 0.296097 Eh
Thermal correction to Energy 0.314980 Eh
Thermal correction to Enthalpy 0.315924 Eh
Thermal correction to Gibbs Free Energy 0.245927 Eh
Sum of electronic and zero-point Energies -730.859268 Eh
Sum of electronic and thermal Energies -730.840385 Eh
Sum of electronic and thermal Enthalpies -730.839441 Eh
Sum of electronic and thermal Free Energies -730.909438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2621 2.3391 -1.0489 2.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4022 -84.9780 -93.8896 -5.5192 1.3494 0.4516

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