GENERAL INFO

Title: 000251215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154244
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: -655.762082398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5117 0.9918 -0.0050 1.1160

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5621 -87.1495 -92.3239 5.1850 0.0040 -0.0171

JOB |

Energies

Energy Value Units
SCF Done: -655.762072411 Eh
Zero-point correction 0.277002 Eh
Thermal correction to Energy 0.291722 Eh
Thermal correction to Enthalpy 0.292666 Eh
Thermal correction to Gibbs Free Energy 0.237179 Eh
Sum of electronic and zero-point Energies -655.485071 Eh
Sum of electronic and thermal Energies -655.470350 Eh
Sum of electronic and thermal Enthalpies -655.469406 Eh
Sum of electronic and thermal Free Energies -655.524893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5351 -0.9793 0.0005 1.1160

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3082 -87.6206 -92.3238 5.0435 -0.0035 0.0009

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