GENERAL INFO

Title: 000264235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163230
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: -690.687332932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0505 -0.0013 0.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7927 -77.5629 -94.0782 0.0817 5.1689 -0.1956

JOB |

Energies

Energy Value Units
SCF Done: -690.687328553 Eh
Zero-point correction 0.244591 Eh
Thermal correction to Energy 0.261691 Eh
Thermal correction to Enthalpy 0.262635 Eh
Thermal correction to Gibbs Free Energy 0.194529 Eh
Sum of electronic and zero-point Energies -690.442737 Eh
Sum of electronic and thermal Energies -690.425638 Eh
Sum of electronic and thermal Enthalpies -690.424693 Eh
Sum of electronic and thermal Free Energies -690.492799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0505 0.0006 0.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1851 -77.5681 -93.6889 0.0063 -6.4163 0.0082

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