GENERAL INFO

Title: 000282529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180760
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: -806.989166981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8220 -2.3253 -0.4593 5.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2572 -111.5672 -103.4922 -18.9703 -0.5855 -0.0521

JOB |

Energies

Energy Value Units
SCF Done: -806.989114038 Eh
Zero-point correction 0.295677 Eh
Thermal correction to Energy 0.312053 Eh
Thermal correction to Enthalpy 0.312997 Eh
Thermal correction to Gibbs Free Energy 0.252965 Eh
Sum of electronic and zero-point Energies -806.693437 Eh
Sum of electronic and thermal Energies -806.677061 Eh
Sum of electronic and thermal Enthalpies -806.676117 Eh
Sum of electronic and thermal Free Energies -806.736149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8796 2.1971 -0.4812 5.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2829 -112.7806 -103.4694 -19.3525 0.3237 -0.1550

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