GENERAL INFO

Title: 000249217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O5
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: -843.161196799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0711 2.7999 -2.2409 4.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0950 -104.1206 -103.3689 0.4473 1.2091 5.8229

JOB |

Energies

Energy Value Units
SCF Done: -843.161174390 Eh
Zero-point correction 0.286365 Eh
Thermal correction to Energy 0.303663 Eh
Thermal correction to Enthalpy 0.304607 Eh
Thermal correction to Gibbs Free Energy 0.240831 Eh
Sum of electronic and zero-point Energies -842.874809 Eh
Sum of electronic and thermal Energies -842.857512 Eh
Sum of electronic and thermal Enthalpies -842.856567 Eh
Sum of electronic and thermal Free Energies -842.920343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2656 -0.2297 -3.4585 4.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6941 -97.8794 -111.1435 1.4382 -3.0008 0.1031

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