GENERAL INFO

Title: 000282229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O3
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: -805.821527823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9456 4.7686 -0.2139 4.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7106 -106.7443 -106.8387 7.2403 -0.1353 -0.6726

JOB |

Energies

Energy Value Units
SCF Done: -805.821540065 Eh
Zero-point correction 0.274308 Eh
Thermal correction to Energy 0.289614 Eh
Thermal correction to Enthalpy 0.290558 Eh
Thermal correction to Gibbs Free Energy 0.232483 Eh
Sum of electronic and zero-point Energies -805.547232 Eh
Sum of electronic and thermal Energies -805.531927 Eh
Sum of electronic and thermal Enthalpies -805.530982 Eh
Sum of electronic and thermal Free Energies -805.589057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0325 4.7541 -0.1088 4.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5189 -107.2438 -106.9132 -6.8661 0.4036 0.2804

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