GENERAL INFO

Title: 000136726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 1
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: -309.417706322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4875 2.5858 1.3870 3.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1801 -44.4926 -42.9068 4.0746 2.0008 -1.4168

JOB |

Energies

Energy Value Units
SCF Done: -309.417705117 Eh
Zero-point correction 0.143946 Eh
Thermal correction to Energy 0.152190 Eh
Thermal correction to Enthalpy 0.153134 Eh
Thermal correction to Gibbs Free Energy 0.111245 Eh
Sum of electronic and zero-point Energies -309.273759 Eh
Sum of electronic and thermal Energies -309.265515 Eh
Sum of electronic and thermal Enthalpies -309.264571 Eh
Sum of electronic and thermal Free Energies -309.306460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4460 -2.5734 1.4522 3.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1478 -44.7011 -43.0529 4.1371 -2.1050 1.6066

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