GENERAL INFO

Title: 000243707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O3
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: -615.554148930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7769 -1.0024 1.1847 2.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7645 -86.7830 -79.1797 -4.5012 3.3863 5.8050

JOB |

Energies

Energy Value Units
SCF Done: -615.554121942 Eh
Zero-point correction 0.243608 Eh
Thermal correction to Energy 0.257739 Eh
Thermal correction to Enthalpy 0.258683 Eh
Thermal correction to Gibbs Free Energy 0.201225 Eh
Sum of electronic and zero-point Energies -615.310514 Eh
Sum of electronic and thermal Energies -615.296383 Eh
Sum of electronic and thermal Enthalpies -615.295439 Eh
Sum of electronic and thermal Free Energies -615.352897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9743 -0.6790 -1.0978 2.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9675 -83.6446 -79.6308 4.8202 5.3880 -5.7151

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