GENERAL INFO

Title: 000233639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O3
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: -578.652963255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5084 0.1352 -1.3772 2.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7052 -68.5206 -77.3472 -0.3260 0.0460 -2.3056

JOB |

Energies

Energy Value Units
SCF Done: -578.652960712 Eh
Zero-point correction 0.261729 Eh
Thermal correction to Energy 0.275303 Eh
Thermal correction to Enthalpy 0.276247 Eh
Thermal correction to Gibbs Free Energy 0.221223 Eh
Sum of electronic and zero-point Energies -578.391232 Eh
Sum of electronic and thermal Energies -578.377658 Eh
Sum of electronic and thermal Enthalpies -578.376713 Eh
Sum of electronic and thermal Free Energies -578.431737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5269 -0.3469 -1.3189 2.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8123 -67.9826 -77.9396 -0.3813 0.2542 0.8211

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