GENERAL INFO

Title: 000019169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 2
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: -384.521099557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0043 0.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6099 -49.3261 -52.1748 1.9416 0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -384.521097437 Eh
Zero-point correction 0.147557 Eh
Thermal correction to Energy 0.156914 Eh
Thermal correction to Enthalpy 0.157858 Eh
Thermal correction to Gibbs Free Energy 0.113517 Eh
Sum of electronic and zero-point Energies -384.373540 Eh
Sum of electronic and thermal Energies -384.364183 Eh
Sum of electronic and thermal Enthalpies -384.363239 Eh
Sum of electronic and thermal Free Energies -384.407581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0043 0.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6566 -49.2792 -52.1776 -2.1443 -0.0004 0.0000

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