GENERAL INFO

Title: 000184830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112097
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: -384.565974558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3210 -0.5975 0.1320 1.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8356 -47.9616 -56.1180 1.6032 -3.1422 3.4719

JOB |

Energies

Energy Value Units
SCF Done: -384.565974365 Eh
Zero-point correction 0.147259 Eh
Thermal correction to Energy 0.157010 Eh
Thermal correction to Enthalpy 0.157955 Eh
Thermal correction to Gibbs Free Energy 0.111992 Eh
Sum of electronic and zero-point Energies -384.418715 Eh
Sum of electronic and thermal Energies -384.408964 Eh
Sum of electronic and thermal Enthalpies -384.408020 Eh
Sum of electronic and thermal Free Energies -384.453982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9709 1.0770 -0.1293 1.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2469 -48.2519 -53.1636 -2.6726 4.7977 3.2262

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