GENERAL INFO

Title: 000028937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22704
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: -389.110048223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1260 1.6313 -1.1909 2.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0677 -64.1787 -53.9440 5.0980 -2.6586 2.7925

JOB |

Energies

Energy Value Units
SCF Done: -389.110052152 Eh
Zero-point correction 0.222040 Eh
Thermal correction to Energy 0.234166 Eh
Thermal correction to Enthalpy 0.235110 Eh
Thermal correction to Gibbs Free Energy 0.182400 Eh
Sum of electronic and zero-point Energies -388.888012 Eh
Sum of electronic and thermal Energies -388.875886 Eh
Sum of electronic and thermal Enthalpies -388.874942 Eh
Sum of electronic and thermal Free Energies -388.927653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1332 -1.5922 1.2420 2.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1177 -63.7602 -54.1333 -5.0727 2.8555 3.0263

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