GENERAL INFO

Title: 000108777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 3
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: -617.912792853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3749 0.9606 0.2758 1.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2089 -76.9465 -79.7193 -0.5902 3.3324 1.0918

JOB |

Energies

Energy Value Units
SCF Done: -617.912798459 Eh
Zero-point correction 0.288461 Eh
Thermal correction to Energy 0.303613 Eh
Thermal correction to Enthalpy 0.304557 Eh
Thermal correction to Gibbs Free Energy 0.246402 Eh
Sum of electronic and zero-point Energies -617.624338 Eh
Sum of electronic and thermal Energies -617.609185 Eh
Sum of electronic and thermal Enthalpies -617.608241 Eh
Sum of electronic and thermal Free Energies -617.666396 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3663 0.9984 0.1558 1.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4394 -76.6376 -79.9170 -0.1552 3.3942 0.7247

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