GENERAL INFO

Title: 000083203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -389.104748697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4127 1.7444 0.4831 1.8565

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1768 -59.1867 -56.1810 -8.8817 -1.5359 0.6077

JOB |

Energies

Energy Value Units
SCF Done: -389.104769346 Eh
Zero-point correction 0.222410 Eh
Thermal correction to Energy 0.234381 Eh
Thermal correction to Enthalpy 0.235326 Eh
Thermal correction to Gibbs Free Energy 0.183204 Eh
Sum of electronic and zero-point Energies -388.882359 Eh
Sum of electronic and thermal Energies -388.870388 Eh
Sum of electronic and thermal Enthalpies -388.869444 Eh
Sum of electronic and thermal Free Energies -388.921566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4207 -1.8064 -0.0840 1.8566

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2080 -58.8737 -56.5853 8.7849 -0.4634 1.1634

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