GENERAL INFO

Title: 000245432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152461
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: -690.680587275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6763 -1.5725 -0.9994 1.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7888 -79.7045 -90.7761 12.2933 -3.1497 2.9918

JOB |

Energies

Energy Value Units
SCF Done: -690.680574315 Eh
Zero-point correction 0.247380 Eh
Thermal correction to Energy 0.262894 Eh
Thermal correction to Enthalpy 0.263838 Eh
Thermal correction to Gibbs Free Energy 0.200758 Eh
Sum of electronic and zero-point Energies -690.433194 Eh
Sum of electronic and thermal Energies -690.417681 Eh
Sum of electronic and thermal Enthalpies -690.416736 Eh
Sum of electronic and thermal Free Energies -690.479816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4974 1.7423 -0.8045 1.9825

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7302 -82.2682 -91.2446 10.6556 4.1562 -2.0102

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