GENERAL INFO

Title: 000028430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23066
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: -384.541985731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8929 3.0404 2.0421 4.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2762 -50.1464 -51.2891 3.4417 5.5621 2.2463

JOB |

Energies

Energy Value Units
SCF Done: -384.541987044 Eh
Zero-point correction 0.147495 Eh
Thermal correction to Energy 0.156963 Eh
Thermal correction to Enthalpy 0.157908 Eh
Thermal correction to Gibbs Free Energy 0.112339 Eh
Sum of electronic and zero-point Energies -384.394492 Eh
Sum of electronic and thermal Energies -384.385024 Eh
Sum of electronic and thermal Enthalpies -384.384079 Eh
Sum of electronic and thermal Free Energies -384.429648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4136 3.3145 -2.0035 4.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1029 -52.5019 -50.3128 -3.0196 6.1977 -1.4245

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