GENERAL INFO

Title: 000226595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O
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: -428.390561071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6980 -1.8196 0.3313 1.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9928 -67.9999 -61.6652 2.3292 -0.2711 3.0337

JOB |

Energies

Energy Value Units
SCF Done: -428.390556963 Eh
Zero-point correction 0.252930 Eh
Thermal correction to Energy 0.264750 Eh
Thermal correction to Enthalpy 0.265695 Eh
Thermal correction to Gibbs Free Energy 0.215210 Eh
Sum of electronic and zero-point Energies -428.137627 Eh
Sum of electronic and thermal Energies -428.125807 Eh
Sum of electronic and thermal Enthalpies -428.124862 Eh
Sum of electronic and thermal Free Energies -428.175347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7112 1.7973 -0.4142 1.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0314 -67.6615 -61.9513 -2.3428 0.3917 3.2896

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