GENERAL INFO

Title: 000249491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153293
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: -655.747233639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2980 0.0732 0.1439 1.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5681 -92.8908 -89.4800 -6.7401 -4.0170 -1.9149

JOB |

Energies

Energy Value Units
SCF Done: -655.747216661 Eh
Zero-point correction 0.279615 Eh
Thermal correction to Energy 0.294806 Eh
Thermal correction to Enthalpy 0.295750 Eh
Thermal correction to Gibbs Free Energy 0.235780 Eh
Sum of electronic and zero-point Energies -655.467602 Eh
Sum of electronic and thermal Energies -655.452410 Eh
Sum of electronic and thermal Enthalpies -655.451466 Eh
Sum of electronic and thermal Free Energies -655.511436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3011 0.1122 -0.0733 1.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0957 -91.8758 -90.4952 6.4546 -4.4089 2.4368

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