GENERAL INFO

Title: 000068346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -465.213430148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1604 -2.5058 -0.3955 2.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2286 -72.2886 -66.6973 1.2891 -0.6111 -0.2472

JOB |

Energies

Energy Value Units
SCF Done: -465.213432913 Eh
Zero-point correction 0.230431 Eh
Thermal correction to Energy 0.244315 Eh
Thermal correction to Enthalpy 0.245259 Eh
Thermal correction to Gibbs Free Energy 0.189592 Eh
Sum of electronic and zero-point Energies -464.983001 Eh
Sum of electronic and thermal Energies -464.969118 Eh
Sum of electronic and thermal Enthalpies -464.968174 Eh
Sum of electronic and thermal Free Energies -465.023841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1238 2.4977 0.5296 2.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2949 -72.0555 -66.8664 -1.4196 0.5790 -0.7332

Report data Creative Commons License
This HTML file Creative Commons License