GENERAL INFO

Title: 000138196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70382
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: -427.173104992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9634 1.0658 0.5652 1.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6386 -66.1054 -61.0028 -0.3073 -1.2004 -1.2490

JOB |

Energies

Energy Value Units
SCF Done: -427.173102801 Eh
Zero-point correction 0.230957 Eh
Thermal correction to Energy 0.241629 Eh
Thermal correction to Enthalpy 0.242574 Eh
Thermal correction to Gibbs Free Energy 0.195004 Eh
Sum of electronic and zero-point Energies -426.942146 Eh
Sum of electronic and thermal Energies -426.931473 Eh
Sum of electronic and thermal Enthalpies -426.930529 Eh
Sum of electronic and thermal Free Energies -426.978099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9624 -1.0673 0.5643 1.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5830 -66.0714 -61.0422 -0.3629 1.1877 1.2765

Report data Creative Commons License
This HTML file Creative Commons License