GENERAL INFO

Title: 000281011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O5
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: -765.847009308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9061 -0.7624 -3.2166 3.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8925 -87.1035 -94.4132 3.1905 -1.1746 1.7795

JOB |

Energies

Energy Value Units
SCF Done: -765.847041340 Eh
Zero-point correction 0.247446 Eh
Thermal correction to Energy 0.265677 Eh
Thermal correction to Enthalpy 0.266622 Eh
Thermal correction to Gibbs Free Energy 0.200835 Eh
Sum of electronic and zero-point Energies -765.599596 Eh
Sum of electronic and thermal Energies -765.581364 Eh
Sum of electronic and thermal Enthalpies -765.580420 Eh
Sum of electronic and thermal Free Energies -765.646207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8949 2.9627 -1.4734 3.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4008 -90.6430 -91.7878 1.0915 2.1334 3.8197

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