GENERAL INFO

Title: 000139122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71524
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: -384.579043715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1432 -1.7905 -0.2976 1.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5617 -53.5901 -48.2866 -0.6543 -0.3354 -1.0063

JOB |

Energies

Energy Value Units
SCF Done: -384.579037087 Eh
Zero-point correction 0.147490 Eh
Thermal correction to Energy 0.156943 Eh
Thermal correction to Enthalpy 0.157887 Eh
Thermal correction to Gibbs Free Energy 0.112798 Eh
Sum of electronic and zero-point Energies -384.431547 Eh
Sum of electronic and thermal Energies -384.422094 Eh
Sum of electronic and thermal Enthalpies -384.421150 Eh
Sum of electronic and thermal Free Energies -384.466239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1102 -1.8112 0.1472 1.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6137 -53.9332 -48.1222 -0.8505 -0.2995 0.4477

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