GENERAL INFO

Title: 000015619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -386.950691766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5760 -0.9675 2.2651 2.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2901 -48.4447 -51.7869 -1.5718 -1.2951 -1.8946

JOB |

Energies

Energy Value Units
SCF Done: -386.950678420 Eh
Zero-point correction 0.192431 Eh
Thermal correction to Energy 0.203414 Eh
Thermal correction to Enthalpy 0.204358 Eh
Thermal correction to Gibbs Free Energy 0.156289 Eh
Sum of electronic and zero-point Energies -386.758247 Eh
Sum of electronic and thermal Energies -386.747265 Eh
Sum of electronic and thermal Enthalpies -386.746321 Eh
Sum of electronic and thermal Free Energies -386.794389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0329 -0.8497 -2.1466 2.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1648 -47.1823 -52.1079 1.3849 -1.7911 1.0291

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