GENERAL INFO

Title: 000074214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -425.010946231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6704 2.5541 -3.8242 4.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5428 -61.6990 -55.3726 0.0729 3.5303 5.0416

JOB |

Energies

Energy Value Units
SCF Done: -425.011000386 Eh
Zero-point correction 0.198088 Eh
Thermal correction to Energy 0.209594 Eh
Thermal correction to Enthalpy 0.210538 Eh
Thermal correction to Gibbs Free Energy 0.161562 Eh
Sum of electronic and zero-point Energies -424.812912 Eh
Sum of electronic and thermal Energies -424.801407 Eh
Sum of electronic and thermal Enthalpies -424.800463 Eh
Sum of electronic and thermal Free Energies -424.849438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8532 2.2467 3.9781 4.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8317 -60.9289 -57.3347 -0.1016 3.5123 -5.4966

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