GENERAL INFO

Title: 000145133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79554
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: -387.915073439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9447 -1.0852 -0.5346 1.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6204 -59.7843 -53.9935 -0.1857 0.9444 -1.0197

JOB |

Energies

Energy Value Units
SCF Done: -387.915075489 Eh
Zero-point correction 0.202008 Eh
Thermal correction to Energy 0.212039 Eh
Thermal correction to Enthalpy 0.212983 Eh
Thermal correction to Gibbs Free Energy 0.165831 Eh
Sum of electronic and zero-point Energies -387.713067 Eh
Sum of electronic and thermal Energies -387.703036 Eh
Sum of electronic and thermal Enthalpies -387.702092 Eh
Sum of electronic and thermal Free Energies -387.749245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9464 -1.0843 0.5335 1.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5669 -59.7472 -54.0407 0.1470 0.9199 1.0649

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