GENERAL INFO

Title: 000011520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7148
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: -351.084786231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6203 -0.7352 0.9554 2.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6228 -51.9930 -52.6001 -3.3672 1.2012 1.2825

JOB |

Energies

Energy Value Units
SCF Done: -351.084795881 Eh
Zero-point correction 0.217069 Eh
Thermal correction to Energy 0.228209 Eh
Thermal correction to Enthalpy 0.229153 Eh
Thermal correction to Gibbs Free Energy 0.180256 Eh
Sum of electronic and zero-point Energies -350.867727 Eh
Sum of electronic and thermal Energies -350.856587 Eh
Sum of electronic and thermal Enthalpies -350.855643 Eh
Sum of electronic and thermal Free Energies -350.904539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6205 -0.7058 0.9768 2.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6222 -51.8809 -52.7007 -3.2898 1.3230 1.2410

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