GENERAL INFO

Title: 000296930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189358
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: -690.734160483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.5937 0.0006 1.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7394 -81.4216 -91.6988 -0.0016 -5.1610 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -690.734164803 Eh
Zero-point correction 0.249371 Eh
Thermal correction to Energy 0.263877 Eh
Thermal correction to Enthalpy 0.264821 Eh
Thermal correction to Gibbs Free Energy 0.205567 Eh
Sum of electronic and zero-point Energies -690.484794 Eh
Sum of electronic and thermal Energies -690.470288 Eh
Sum of electronic and thermal Enthalpies -690.469343 Eh
Sum of electronic and thermal Free Energies -690.528597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.5937 -0.0002 1.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6710 -81.4897 -91.7670 0.0011 5.0471 -0.0005

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