GENERAL INFO

Title: 000222948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O4
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: -690.611937313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3512 -0.6987 1.6219 1.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6938 -85.3703 -83.1347 2.2340 -3.4235 3.5764

JOB |

Energies

Energy Value Units
SCF Done: -690.611935743 Eh
Zero-point correction 0.244060 Eh
Thermal correction to Energy 0.260822 Eh
Thermal correction to Enthalpy 0.261766 Eh
Thermal correction to Gibbs Free Energy 0.195916 Eh
Sum of electronic and zero-point Energies -690.367876 Eh
Sum of electronic and thermal Energies -690.351114 Eh
Sum of electronic and thermal Enthalpies -690.350169 Eh
Sum of electronic and thermal Free Energies -690.416020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3236 0.6697 1.6400 1.8007

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8904 -85.0322 -83.2785 2.6827 3.6216 -3.5089

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