GENERAL INFO

Title: 000150133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -427.173098432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3785 -0.3183 -1.4728 1.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7821 -60.1858 -65.0747 3.1835 2.8994 1.7207

JOB |

Energies

Energy Value Units
SCF Done: -427.173162746 Eh
Zero-point correction 0.230731 Eh
Thermal correction to Energy 0.241916 Eh
Thermal correction to Enthalpy 0.242860 Eh
Thermal correction to Gibbs Free Energy 0.193548 Eh
Sum of electronic and zero-point Energies -426.942432 Eh
Sum of electronic and thermal Energies -426.931247 Eh
Sum of electronic and thermal Enthalpies -426.930303 Eh
Sum of electronic and thermal Free Energies -426.979615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3521 -0.4532 -1.4437 1.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9189 -59.9023 -65.2121 3.4011 2.7194 1.3067

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