GENERAL INFO

Title: 000126619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65321
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: -384.529301822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9209 -1.4690 0.3842 3.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5004 -50.2286 -45.7787 -3.4935 6.4451 0.2842

JOB |

Energies

Energy Value Units
SCF Done: -384.529311287 Eh
Zero-point correction 0.147420 Eh
Thermal correction to Energy 0.157259 Eh
Thermal correction to Enthalpy 0.158203 Eh
Thermal correction to Gibbs Free Energy 0.111850 Eh
Sum of electronic and zero-point Energies -384.381891 Eh
Sum of electronic and thermal Energies -384.372053 Eh
Sum of electronic and thermal Enthalpies -384.371108 Eh
Sum of electronic and thermal Free Energies -384.417461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9261 -1.5080 -0.0182 3.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4703 -50.0786 -45.9793 4.9155 5.5507 0.6579

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