GENERAL INFO

Title: 000221681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132654
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: -730.910521395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7179 1.6858 1.7126 2.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2135 -101.8780 -84.4702 -4.3584 1.4750 -1.1429

JOB |

Energies

Energy Value Units
SCF Done: -730.910496144 Eh
Zero-point correction 0.282292 Eh
Thermal correction to Energy 0.299511 Eh
Thermal correction to Enthalpy 0.300455 Eh
Thermal correction to Gibbs Free Energy 0.233574 Eh
Sum of electronic and zero-point Energies -730.628204 Eh
Sum of electronic and thermal Energies -730.610986 Eh
Sum of electronic and thermal Enthalpies -730.610041 Eh
Sum of electronic and thermal Free Energies -730.676923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7570 0.8517 -2.2341 2.5079

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5850 -86.5605 -99.3315 3.2702 3.4151 -5.5880

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