GENERAL INFO

Title: 000032837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -387.890850318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6992 -0.2107 -1.8112 1.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0989 -56.0951 -58.9603 1.7298 3.0170 -1.7843

JOB |

Energies

Energy Value Units
SCF Done: -387.890843188 Eh
Zero-point correction 0.197747 Eh
Thermal correction to Energy 0.209029 Eh
Thermal correction to Enthalpy 0.209973 Eh
Thermal correction to Gibbs Free Energy 0.161043 Eh
Sum of electronic and zero-point Energies -387.693096 Eh
Sum of electronic and thermal Energies -387.681814 Eh
Sum of electronic and thermal Enthalpies -387.680870 Eh
Sum of electronic and thermal Free Energies -387.729801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5749 -0.4348 1.8149 1.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0086 -54.0400 -59.2181 -2.0380 3.3947 0.0801

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