GENERAL INFO

Title: 000220038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O2
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: -656.946698386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7761 -0.8688 -1.6187 2.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2305 -85.5285 -96.6242 -3.0423 -9.4861 3.1642

JOB |

Energies

Energy Value Units
SCF Done: -656.946668671 Eh
Zero-point correction 0.299897 Eh
Thermal correction to Energy 0.316561 Eh
Thermal correction to Enthalpy 0.317505 Eh
Thermal correction to Gibbs Free Energy 0.255405 Eh
Sum of electronic and zero-point Energies -656.646771 Eh
Sum of electronic and thermal Energies -656.630108 Eh
Sum of electronic and thermal Enthalpies -656.629163 Eh
Sum of electronic and thermal Free Energies -656.691264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7785 1.1246 1.4504 2.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1818 -84.5222 -97.8810 4.5262 8.8740 0.9370

Report data Creative Commons License
This HTML file Creative Commons License