GENERAL INFO

Title: 000147186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78211
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: -730.900534661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7256 1.6961 -2.8771 5.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1209 -87.8926 -97.7406 1.2387 -3.0162 -6.3684

JOB |

Energies

Energy Value Units
SCF Done: -730.900525126 Eh
Zero-point correction 0.281766 Eh
Thermal correction to Energy 0.299001 Eh
Thermal correction to Enthalpy 0.299945 Eh
Thermal correction to Gibbs Free Energy 0.234539 Eh
Sum of electronic and zero-point Energies -730.618759 Eh
Sum of electronic and thermal Energies -730.601525 Eh
Sum of electronic and thermal Enthalpies -730.600580 Eh
Sum of electronic and thermal Free Energies -730.665987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6567 -2.9442 -1.7303 5.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5091 -84.5573 -100.8262 3.0713 2.4162 -1.0944

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