GENERAL INFO

Title: 000171745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -426.218110415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0715 -1.5902 0.9123 2.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4528 -54.7210 -57.1512 -0.9273 1.0425 -2.5916

JOB |

Energies

Energy Value Units
SCF Done: -426.218090438 Eh
Zero-point correction 0.221362 Eh
Thermal correction to Energy 0.233483 Eh
Thermal correction to Enthalpy 0.234427 Eh
Thermal correction to Gibbs Free Energy 0.183368 Eh
Sum of electronic and zero-point Energies -425.996729 Eh
Sum of electronic and thermal Energies -425.984608 Eh
Sum of electronic and thermal Enthalpies -425.983664 Eh
Sum of electronic and thermal Free Energies -426.034723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0519 -1.4816 1.1158 2.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5123 -55.2844 -56.5871 -0.7466 1.1233 -2.7699

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