GENERAL INFO

Title: 000069835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -385.712619730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5531 0.9949 -0.8831 2.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5894 -49.1437 -48.7250 4.1057 -4.3171 -1.3184

JOB |

Energies

Energy Value Units
SCF Done: -385.712618675 Eh
Zero-point correction 0.173086 Eh
Thermal correction to Energy 0.181729 Eh
Thermal correction to Enthalpy 0.182673 Eh
Thermal correction to Gibbs Free Energy 0.140005 Eh
Sum of electronic and zero-point Energies -385.539533 Eh
Sum of electronic and thermal Energies -385.530890 Eh
Sum of electronic and thermal Enthalpies -385.529945 Eh
Sum of electronic and thermal Free Energies -385.572613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5499 0.9938 -0.8897 2.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5016 -49.1682 -48.7997 4.1438 -4.3082 -1.2728

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