GENERAL INFO

Title: 000141975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -428.361722616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1277 1.6692 -0.7273 1.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0294 -68.9108 -59.9712 -1.2396 1.8475 1.5513

JOB |

Energies

Energy Value Units
SCF Done: -428.361749024 Eh
Zero-point correction 0.249488 Eh
Thermal correction to Energy 0.262938 Eh
Thermal correction to Enthalpy 0.263882 Eh
Thermal correction to Gibbs Free Energy 0.208568 Eh
Sum of electronic and zero-point Energies -428.112261 Eh
Sum of electronic and thermal Energies -428.098811 Eh
Sum of electronic and thermal Enthalpies -428.097867 Eh
Sum of electronic and thermal Free Energies -428.153181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1350 -1.7280 0.5719 1.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0547 -69.0569 -59.8202 1.6145 -1.8404 0.7514

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