GENERAL INFO

Title: 000126446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65420
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: -425.009612817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1775 -1.0494 0.1750 1.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9286 -54.2022 -54.9006 2.5826 -0.7291 -0.3581

JOB |

Energies

Energy Value Units
SCF Done: -425.009613015 Eh
Zero-point correction 0.200700 Eh
Thermal correction to Energy 0.210363 Eh
Thermal correction to Enthalpy 0.211307 Eh
Thermal correction to Gibbs Free Energy 0.164903 Eh
Sum of electronic and zero-point Energies -424.808913 Eh
Sum of electronic and thermal Energies -424.799250 Eh
Sum of electronic and thermal Enthalpies -424.798306 Eh
Sum of electronic and thermal Free Energies -424.844710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1761 1.0521 0.1685 1.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0790 -54.1747 -54.9058 2.5103 0.7588 0.3558

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