GENERAL INFO

Title: 000015901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11101
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: -389.143262536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1005 2.4293 1.7468 2.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4611 -61.4577 -57.8549 0.9433 0.4048 -2.5001

JOB |

Energies

Energy Value Units
SCF Done: -389.143215961 Eh
Zero-point correction 0.222068 Eh
Thermal correction to Energy 0.233878 Eh
Thermal correction to Enthalpy 0.234822 Eh
Thermal correction to Gibbs Free Energy 0.184531 Eh
Sum of electronic and zero-point Energies -388.921148 Eh
Sum of electronic and thermal Energies -388.909338 Eh
Sum of electronic and thermal Enthalpies -388.908394 Eh
Sum of electronic and thermal Free Energies -388.958685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0067 2.4877 1.6653 2.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3986 -62.0684 -57.4314 0.6776 0.2897 -2.3200

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