GENERAL INFO

Title: 000041220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 3
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: -730.904329887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0477 -1.1273 -0.9083 1.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7234 -89.1216 -104.8693 -1.2868 -5.3452 -2.4998

JOB |

Energies

Energy Value Units
SCF Done: -730.904355112 Eh
Zero-point correction 0.281106 Eh
Thermal correction to Energy 0.298496 Eh
Thermal correction to Enthalpy 0.299440 Eh
Thermal correction to Gibbs Free Energy 0.233822 Eh
Sum of electronic and zero-point Energies -730.623249 Eh
Sum of electronic and thermal Energies -730.605860 Eh
Sum of electronic and thermal Enthalpies -730.604915 Eh
Sum of electronic and thermal Free Energies -730.670533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0412 0.8292 -1.1869 1.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7515 -89.1320 -104.9906 0.3801 5.5639 -1.9555

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