GENERAL INFO

Title: 000136578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69489
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: -426.153245716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0662 -0.4987 1.0149 1.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3161 -52.8792 -57.4122 -1.5157 1.6341 3.0253

JOB |

Energies

Energy Value Units
SCF Done: -426.153255006 Eh
Zero-point correction 0.219608 Eh
Thermal correction to Energy 0.232263 Eh
Thermal correction to Enthalpy 0.233208 Eh
Thermal correction to Gibbs Free Energy 0.180179 Eh
Sum of electronic and zero-point Energies -425.933647 Eh
Sum of electronic and thermal Energies -425.920992 Eh
Sum of electronic and thermal Enthalpies -425.920047 Eh
Sum of electronic and thermal Free Energies -425.973076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0450 -0.5060 1.0332 1.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2357 -52.8781 -57.5780 -1.6242 1.6809 3.0477

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