GENERAL INFO

Title: 000013572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9931
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: -389.143391002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0548 -3.0927 0.4543 3.1264

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7597 -61.7828 -56.9796 7.3150 -1.3654 0.9202

JOB |

Energies

Energy Value Units
SCF Done: -389.143341722 Eh
Zero-point correction 0.221537 Eh
Thermal correction to Energy 0.233611 Eh
Thermal correction to Enthalpy 0.234555 Eh
Thermal correction to Gibbs Free Energy 0.182302 Eh
Sum of electronic and zero-point Energies -388.921805 Eh
Sum of electronic and thermal Energies -388.909731 Eh
Sum of electronic and thermal Enthalpies -388.908787 Eh
Sum of electronic and thermal Free Energies -388.961040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0243 -3.0315 -0.7642 3.1264

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4016 -61.9704 -57.1483 7.2434 1.4826 -1.3352

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