GENERAL INFO

Title: 000271988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171617
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: -806.943570409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8509 0.4393 -3.2843 3.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5098 -100.8674 -104.4987 -5.6194 -4.6354 -2.6218

JOB |

Energies

Energy Value Units
SCF Done: -806.943550111 Eh
Zero-point correction 0.290954 Eh
Thermal correction to Energy 0.309828 Eh
Thermal correction to Enthalpy 0.310773 Eh
Thermal correction to Gibbs Free Energy 0.241756 Eh
Sum of electronic and zero-point Energies -806.652596 Eh
Sum of electronic and thermal Energies -806.633722 Eh
Sum of electronic and thermal Enthalpies -806.632778 Eh
Sum of electronic and thermal Free Energies -806.701794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0214 -0.3862 3.1885 3.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0340 -101.6818 -104.6094 5.0201 5.1639 -2.7615

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