GENERAL INFO

Title: 000086535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58509
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: -428.396020160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6834 0.4754 0.8888 1.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2029 -63.1459 -63.0019 -3.1204 -1.1886 -2.4295

JOB |

Energies

Energy Value Units
SCF Done: -428.396020485 Eh
Zero-point correction 0.254152 Eh
Thermal correction to Energy 0.265389 Eh
Thermal correction to Enthalpy 0.266333 Eh
Thermal correction to Gibbs Free Energy 0.217479 Eh
Sum of electronic and zero-point Energies -428.141868 Eh
Sum of electronic and thermal Energies -428.130631 Eh
Sum of electronic and thermal Enthalpies -428.129687 Eh
Sum of electronic and thermal Free Energies -428.178542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6811 -0.4796 -0.8910 1.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0228 -63.1627 -63.0272 3.0939 1.1785 -2.4432

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