GENERAL INFO

Title: 000260718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O2
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: -463.080050850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3888 1.1995 0.3195 1.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8794 -64.4073 -60.4719 1.0371 2.3107 -2.0518

JOB |

Energies

Energy Value Units
SCF Done: -463.080015547 Eh
Zero-point correction 0.205184 Eh
Thermal correction to Energy 0.216673 Eh
Thermal correction to Enthalpy 0.217617 Eh
Thermal correction to Gibbs Free Energy 0.168073 Eh
Sum of electronic and zero-point Energies -462.874832 Eh
Sum of electronic and thermal Energies -462.863343 Eh
Sum of electronic and thermal Enthalpies -462.862399 Eh
Sum of electronic and thermal Free Energies -462.911942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3044 -1.3023 -0.2676 1.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6831 -64.8295 -60.3613 -0.8777 -2.1034 -1.8322

Report data Creative Commons License
This HTML file Creative Commons License