GENERAL INFO

Title: 000286462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178358
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: -690.707014252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0052 2.1061 -0.0077 2.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3834 -78.9774 -82.9605 -0.0555 -13.5447 -0.0507

JOB |

Energies

Energy Value Units
SCF Done: -690.706948789 Eh
Zero-point correction 0.249082 Eh
Thermal correction to Energy 0.264221 Eh
Thermal correction to Enthalpy 0.265165 Eh
Thermal correction to Gibbs Free Energy 0.205385 Eh
Sum of electronic and zero-point Energies -690.457866 Eh
Sum of electronic and thermal Energies -690.442728 Eh
Sum of electronic and thermal Enthalpies -690.441784 Eh
Sum of electronic and thermal Free Energies -690.501563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -2.1065 -0.0013 2.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7964 -79.1461 -84.5486 -0.0085 13.4174 0.0019

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