GENERAL INFO

Title: 000249000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O4
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: -880.930388659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1797 -0.7866 0.5004 1.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1149 -131.4526 -103.7093 -0.8934 -6.0592 2.1316

JOB |

Energies

Energy Value Units
SCF Done: -880.930381291 Eh
Zero-point correction 0.274824 Eh
Thermal correction to Energy 0.292546 Eh
Thermal correction to Enthalpy 0.293490 Eh
Thermal correction to Gibbs Free Energy 0.230969 Eh
Sum of electronic and zero-point Energies -880.655557 Eh
Sum of electronic and thermal Energies -880.637835 Eh
Sum of electronic and thermal Enthalpies -880.636891 Eh
Sum of electronic and thermal Free Energies -880.699412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0909 0.9612 0.3825 1.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8593 -131.3965 -103.8632 2.0062 6.1793 1.6964

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