GENERAL INFO

Title: 000074152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42611
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: -309.420217120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0151 2.7533 -1.1601 2.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7561 -46.2759 -44.1445 1.1980 -0.1935 0.4590

JOB |

Energies

Energy Value Units
SCF Done: -309.420209861 Eh
Zero-point correction 0.143362 Eh
Thermal correction to Energy 0.151940 Eh
Thermal correction to Enthalpy 0.152884 Eh
Thermal correction to Gibbs Free Energy 0.110278 Eh
Sum of electronic and zero-point Energies -309.276848 Eh
Sum of electronic and thermal Energies -309.268270 Eh
Sum of electronic and thermal Enthalpies -309.267326 Eh
Sum of electronic and thermal Free Energies -309.309932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0811 2.6983 -1.2799 2.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6821 -46.2615 -44.2531 1.1277 -0.4873 0.6090

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