GENERAL INFO

Title: 000227401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O2
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: -502.358420072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4286 -0.5348 -1.1957 1.3781

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4170 -66.7789 -72.6075 0.3151 -2.3820 -1.2752

JOB |

Energies

Energy Value Units
SCF Done: -502.358366429 Eh
Zero-point correction 0.236549 Eh
Thermal correction to Energy 0.248017 Eh
Thermal correction to Enthalpy 0.248961 Eh
Thermal correction to Gibbs Free Energy 0.198241 Eh
Sum of electronic and zero-point Energies -502.121817 Eh
Sum of electronic and thermal Energies -502.110349 Eh
Sum of electronic and thermal Enthalpies -502.109405 Eh
Sum of electronic and thermal Free Energies -502.160126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3942 -0.7165 -1.1093 1.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3380 -67.2727 -72.2186 0.0584 -2.2124 -2.1213

Report data Creative Commons License
This HTML file Creative Commons License