GENERAL INFO

Title: 000225147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O2
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: -385.787547859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5053 -0.4729 -3.4374 3.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1859 -50.6305 -50.8512 -2.5336 1.9441 -0.5431

JOB |

Energies

Energy Value Units
SCF Done: -385.787576735 Eh
Zero-point correction 0.169315 Eh
Thermal correction to Energy 0.179662 Eh
Thermal correction to Enthalpy 0.180606 Eh
Thermal correction to Gibbs Free Energy 0.133720 Eh
Sum of electronic and zero-point Energies -385.618262 Eh
Sum of electronic and thermal Energies -385.607915 Eh
Sum of electronic and thermal Enthalpies -385.606971 Eh
Sum of electronic and thermal Free Energies -385.653857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6580 -0.5572 -3.3987 3.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5048 -50.9785 -51.3358 -2.4748 2.0672 -0.0194

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