GENERAL INFO

Title: 000106866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -581.780918604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8570 1.8141 1.9144 2.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1957 -89.4907 -85.5750 -5.8714 -5.2229 -5.4598

JOB |

Energies

Energy Value Units
SCF Done: -581.780890270 Eh
Zero-point correction 0.297415 Eh
Thermal correction to Energy 0.311880 Eh
Thermal correction to Enthalpy 0.312824 Eh
Thermal correction to Gibbs Free Energy 0.256558 Eh
Sum of electronic and zero-point Energies -581.483475 Eh
Sum of electronic and thermal Energies -581.469010 Eh
Sum of electronic and thermal Enthalpies -581.468066 Eh
Sum of electronic and thermal Free Energies -581.524332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7850 1.8234 1.9364 2.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8663 -89.6904 -85.6755 -5.8848 -5.2501 -5.6278

Report data Creative Commons License
This HTML file Creative Commons License