GENERAL INFO

Title: 000011516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7152
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: -389.144590685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0349 2.9212 0.0801 2.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6080 -62.1212 -55.8775 -1.1854 -0.0522 -0.2024

JOB |

Energies

Energy Value Units
SCF Done: -389.144592960 Eh
Zero-point correction 0.221898 Eh
Thermal correction to Energy 0.233156 Eh
Thermal correction to Enthalpy 0.234100 Eh
Thermal correction to Gibbs Free Energy 0.184059 Eh
Sum of electronic and zero-point Energies -388.922695 Eh
Sum of electronic and thermal Energies -388.911437 Eh
Sum of electronic and thermal Enthalpies -388.910493 Eh
Sum of electronic and thermal Free Energies -388.960534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0587 -2.9219 0.0021 2.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5870 -62.2591 -55.8711 -1.1817 0.0208 0.0112

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