GENERAL INFO

Title: 000223819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131500
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: -690.698039665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9409 0.6823 2.3741 2.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9106 -83.2325 -89.6748 3.6074 -3.4768 -1.1193

JOB |

Energies

Energy Value Units
SCF Done: -690.698039599 Eh
Zero-point correction 0.244227 Eh
Thermal correction to Energy 0.261285 Eh
Thermal correction to Enthalpy 0.262229 Eh
Thermal correction to Gibbs Free Energy 0.196786 Eh
Sum of electronic and zero-point Energies -690.453813 Eh
Sum of electronic and thermal Energies -690.436755 Eh
Sum of electronic and thermal Enthalpies -690.435810 Eh
Sum of electronic and thermal Free Energies -690.501254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8195 -2.1323 1.3303 2.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2424 -87.0943 -84.8945 -0.5384 5.7640 2.6742

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