GENERAL INFO

Title: 000182429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 O 1
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: -351.083010446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2114 1.0177 1.3322 2.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5220 -53.3874 -50.4953 1.9124 4.0687 -1.5121

JOB |

Energies

Energy Value Units
SCF Done: -351.082974123 Eh
Zero-point correction 0.216801 Eh
Thermal correction to Energy 0.227678 Eh
Thermal correction to Enthalpy 0.228622 Eh
Thermal correction to Gibbs Free Energy 0.181765 Eh
Sum of electronic and zero-point Energies -350.866174 Eh
Sum of electronic and thermal Energies -350.855297 Eh
Sum of electronic and thermal Enthalpies -350.854352 Eh
Sum of electronic and thermal Free Energies -350.901209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1860 -0.9469 -1.4052 2.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4122 -53.2172 -50.8422 -1.6843 -4.3032 -1.7137

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