GENERAL INFO

Title: 000082599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 2
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: -502.338821395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6480 -1.6768 -0.2708 1.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0468 -72.5796 -68.1209 1.2253 -0.8323 -0.9087

JOB |

Energies

Energy Value Units
SCF Done: -502.338834326 Eh
Zero-point correction 0.232069 Eh
Thermal correction to Energy 0.245899 Eh
Thermal correction to Enthalpy 0.246843 Eh
Thermal correction to Gibbs Free Energy 0.189854 Eh
Sum of electronic and zero-point Energies -502.106766 Eh
Sum of electronic and thermal Energies -502.092935 Eh
Sum of electronic and thermal Enthalpies -502.091991 Eh
Sum of electronic and thermal Free Energies -502.148980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6531 -1.6922 -0.1209 1.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0305 -72.8519 -67.9866 1.2064 -0.9784 -0.4707

Report data Creative Commons License
This HTML file Creative Commons License