GENERAL INFO

Title: 000299096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O3
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: -730.917451065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1795 1.6708 1.3442 3.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8699 -87.9839 -93.5659 1.9180 -0.0948 1.1379

JOB |

Energies

Energy Value Units
SCF Done: -730.917451722 Eh
Zero-point correction 0.281749 Eh
Thermal correction to Energy 0.299441 Eh
Thermal correction to Enthalpy 0.300385 Eh
Thermal correction to Gibbs Free Energy 0.232908 Eh
Sum of electronic and zero-point Energies -730.635703 Eh
Sum of electronic and thermal Energies -730.618011 Eh
Sum of electronic and thermal Enthalpies -730.617067 Eh
Sum of electronic and thermal Free Energies -730.684543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1012 1.8388 -1.2465 3.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5117 -88.0862 -93.7138 -2.1706 -0.2136 -0.7200

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