GENERAL INFO

Title: 000141084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73633
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: -386.902763784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2571 0.0770 -1.0554 1.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2579 -45.1980 -51.2455 -1.0598 -2.0487 1.0302

JOB |

Energies

Energy Value Units
SCF Done: -386.902772771 Eh
Zero-point correction 0.191590 Eh
Thermal correction to Energy 0.202855 Eh
Thermal correction to Enthalpy 0.203799 Eh
Thermal correction to Gibbs Free Energy 0.154351 Eh
Sum of electronic and zero-point Energies -386.711183 Eh
Sum of electronic and thermal Energies -386.699918 Eh
Sum of electronic and thermal Enthalpies -386.698974 Eh
Sum of electronic and thermal Free Energies -386.748422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2461 0.0547 1.0697 1.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2161 -45.1320 -51.3835 1.0690 -2.0828 -0.8554

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