GENERAL INFO

Title: 000186094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110689
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: -309.393297570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9089 -0.8596 -0.0825 1.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2816 -42.8120 -46.7205 -0.2356 0.9736 0.2374

JOB |

Energies

Energy Value Units
SCF Done: -309.393316087 Eh
Zero-point correction 0.143645 Eh
Thermal correction to Energy 0.151902 Eh
Thermal correction to Enthalpy 0.152846 Eh
Thermal correction to Gibbs Free Energy 0.111409 Eh
Sum of electronic and zero-point Energies -309.249671 Eh
Sum of electronic and thermal Energies -309.241414 Eh
Sum of electronic and thermal Enthalpies -309.240470 Eh
Sum of electronic and thermal Free Energies -309.281907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8840 0.8889 -0.0015 1.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2086 -42.7518 -46.8053 0.0867 -0.0035 0.0064

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