GENERAL INFO

Title: 000022749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16505
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: -351.074136426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0492 1.2186 -1.1705 1.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8673 -48.7197 -53.6987 -4.1861 2.8310 -0.5280

JOB |

Energies

Energy Value Units
SCF Done: -351.074131345 Eh
Zero-point correction 0.217181 Eh
Thermal correction to Energy 0.228051 Eh
Thermal correction to Enthalpy 0.228995 Eh
Thermal correction to Gibbs Free Energy 0.181261 Eh
Sum of electronic and zero-point Energies -350.856950 Eh
Sum of electronic and thermal Energies -350.846080 Eh
Sum of electronic and thermal Enthalpies -350.845136 Eh
Sum of electronic and thermal Free Energies -350.892870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0413 -1.1052 -1.2783 1.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0624 -50.0682 -53.1749 -4.0872 -3.3600 0.7065

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