GENERAL INFO

Title: 000135724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68724
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: -385.742109947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2354 -0.9252 -1.5719 1.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6245 -47.2180 -53.5079 -6.5226 3.4335 4.3418

JOB |

Energies

Energy Value Units
SCF Done: -385.742089329 Eh
Zero-point correction 0.169493 Eh
Thermal correction to Energy 0.179782 Eh
Thermal correction to Enthalpy 0.180726 Eh
Thermal correction to Gibbs Free Energy 0.134648 Eh
Sum of electronic and zero-point Energies -385.572596 Eh
Sum of electronic and thermal Energies -385.562307 Eh
Sum of electronic and thermal Enthalpies -385.561363 Eh
Sum of electronic and thermal Free Energies -385.607442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1202 1.2419 -1.3514 1.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6403 -48.4165 -54.5406 -5.9355 -4.5653 -3.2178

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