GENERAL INFO

Title: 000271311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O3
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: -806.981539148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5028 7.9884 0.2797 8.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6780 -117.5669 -105.0431 -6.9475 -2.0797 -0.4868

JOB |

Energies

Energy Value Units
SCF Done: -806.981544394 Eh
Zero-point correction 0.293436 Eh
Thermal correction to Energy 0.311695 Eh
Thermal correction to Enthalpy 0.312639 Eh
Thermal correction to Gibbs Free Energy 0.246108 Eh
Sum of electronic and zero-point Energies -806.688108 Eh
Sum of electronic and thermal Energies -806.669850 Eh
Sum of electronic and thermal Enthalpies -806.668905 Eh
Sum of electronic and thermal Free Energies -806.735437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5221 -7.9842 0.2018 8.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4184 -118.3472 -105.0244 7.2698 1.6761 0.3473

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