GENERAL INFO

Title: 000219318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O2
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: -655.777746835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4163 0.2808 -1.4930 1.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3898 -80.5057 -99.0819 -0.8531 5.0369 2.2343

JOB |

Energies

Energy Value Units
SCF Done: -655.777716619 Eh
Zero-point correction 0.278977 Eh
Thermal correction to Energy 0.294707 Eh
Thermal correction to Enthalpy 0.295651 Eh
Thermal correction to Gibbs Free Energy 0.235281 Eh
Sum of electronic and zero-point Energies -655.498740 Eh
Sum of electronic and thermal Energies -655.483010 Eh
Sum of electronic and thermal Enthalpies -655.482066 Eh
Sum of electronic and thermal Free Energies -655.542436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4433 0.2220 -1.4952 1.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3368 -80.4729 -99.2970 -0.8647 4.6022 1.9652

Report data Creative Commons License
This HTML file Creative Commons License