GENERAL INFO

Title: 000287961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O2
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: -384.540317541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6019 0.1482 0.5954 0.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7733 -44.6397 -51.9248 5.1241 -1.4392 2.4101

JOB |

Energies

Energy Value Units
SCF Done: -384.540335200 Eh
Zero-point correction 0.151128 Eh
Thermal correction to Energy 0.159017 Eh
Thermal correction to Enthalpy 0.159961 Eh
Thermal correction to Gibbs Free Energy 0.118915 Eh
Sum of electronic and zero-point Energies -384.389207 Eh
Sum of electronic and thermal Energies -384.381319 Eh
Sum of electronic and thermal Enthalpies -384.380374 Eh
Sum of electronic and thermal Free Energies -384.421421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5567 -0.0474 0.6533 0.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0655 -45.4434 -50.6188 5.5387 0.9655 -2.9722

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