GENERAL INFO

Title: 000226927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143616
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: -655.787916900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3796 -2.2708 1.0753 2.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0221 -91.7051 -92.9937 -0.9718 0.1182 0.1463

JOB |

Energies

Energy Value Units
SCF Done: -655.787956348 Eh
Zero-point correction 0.278361 Eh
Thermal correction to Energy 0.294717 Eh
Thermal correction to Enthalpy 0.295661 Eh
Thermal correction to Gibbs Free Energy 0.232960 Eh
Sum of electronic and zero-point Energies -655.509595 Eh
Sum of electronic and thermal Energies -655.493239 Eh
Sum of electronic and thermal Enthalpies -655.492295 Eh
Sum of electronic and thermal Free Energies -655.554997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4012 2.4137 0.6859 2.5411

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9361 -92.1675 -92.8610 -0.8807 0.3323 -0.3385

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