GENERAL INFO

Title: 000249519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153266
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: -731.165021469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2091 1.6722 -0.2374 1.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9168 -80.9997 -97.6517 1.2544 3.3383 -2.2548

JOB |

Energies

Energy Value Units
SCF Done: -731.164887066 Eh
Zero-point correction 0.295473 Eh
Thermal correction to Energy 0.313302 Eh
Thermal correction to Enthalpy 0.314246 Eh
Thermal correction to Gibbs Free Energy 0.248804 Eh
Sum of electronic and zero-point Energies -730.869414 Eh
Sum of electronic and thermal Energies -730.851585 Eh
Sum of electronic and thermal Enthalpies -730.850641 Eh
Sum of electronic and thermal Free Energies -730.916083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5216 1.6197 0.0044 1.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3827 -80.9404 -98.0965 -1.4477 3.1377 0.5545

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