GENERAL INFO

Title: 000236688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136201
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: -655.750320584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6089 -0.9363 -0.1450 1.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2595 -92.5637 -85.3943 -3.1036 2.1847 -0.2704

JOB |

Energies

Energy Value Units
SCF Done: -655.750427448 Eh
Zero-point correction 0.279527 Eh
Thermal correction to Energy 0.294614 Eh
Thermal correction to Enthalpy 0.295558 Eh
Thermal correction to Gibbs Free Energy 0.235977 Eh
Sum of electronic and zero-point Energies -655.470900 Eh
Sum of electronic and thermal Energies -655.455813 Eh
Sum of electronic and thermal Enthalpies -655.454869 Eh
Sum of electronic and thermal Free Energies -655.514451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6180 -0.9314 0.0419 1.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9610 -92.4855 -85.4302 -2.3970 2.6338 0.9963

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