GENERAL INFO

Title: 000099892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63142
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: -427.163341333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0146 1.4047 -1.2877 1.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0633 -65.5479 -62.4458 -3.0533 3.7081 1.6702

JOB |

Energies

Energy Value Units
SCF Done: -427.163284159 Eh
Zero-point correction 0.231542 Eh
Thermal correction to Energy 0.241598 Eh
Thermal correction to Enthalpy 0.242542 Eh
Thermal correction to Gibbs Free Energy 0.197592 Eh
Sum of electronic and zero-point Energies -426.931742 Eh
Sum of electronic and thermal Energies -426.921686 Eh
Sum of electronic and thermal Enthalpies -426.920742 Eh
Sum of electronic and thermal Free Energies -426.965692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0956 1.5213 1.1445 1.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5451 -65.8029 -61.7799 3.5073 3.5767 -1.1532

Report data Creative Commons License
This HTML file Creative Commons License