GENERAL INFO

Title: 000016891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 5
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: -843.096225707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1501 -0.4553 -3.8148 3.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2440 -78.0367 -104.4600 0.3590 0.6717 3.4694

JOB |

Energies

Energy Value Units
SCF Done: -843.096225105 Eh
Zero-point correction 0.281357 Eh
Thermal correction to Energy 0.301279 Eh
Thermal correction to Enthalpy 0.302224 Eh
Thermal correction to Gibbs Free Energy 0.226524 Eh
Sum of electronic and zero-point Energies -842.814868 Eh
Sum of electronic and thermal Energies -842.794946 Eh
Sum of electronic and thermal Enthalpies -842.794002 Eh
Sum of electronic and thermal Free Energies -842.869702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 -0.4033 3.8236 3.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2734 -78.1645 -104.3349 0.0337 -0.0181 -3.7004

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