GENERAL INFO

Title: 000231986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O3
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: -539.446689457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9344 -0.1226 2.2874 3.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2168 -65.6990 -71.4940 2.2617 -6.3246 0.9919

JOB |

Energies

Energy Value Units
SCF Done: -539.446687315 Eh
Zero-point correction 0.231195 Eh
Thermal correction to Energy 0.244934 Eh
Thermal correction to Enthalpy 0.245878 Eh
Thermal correction to Gibbs Free Energy 0.190343 Eh
Sum of electronic and zero-point Energies -539.215492 Eh
Sum of electronic and thermal Energies -539.201754 Eh
Sum of electronic and thermal Enthalpies -539.200809 Eh
Sum of electronic and thermal Free Energies -539.256344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8783 0.1442 -2.3557 3.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7538 -65.2407 -71.8597 -3.2153 6.0134 1.2574

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