GENERAL INFO

Title: 000232042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139485
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: -880.994706939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9269 3.1093 -2.4616 4.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8209 -115.3200 -116.9324 -27.3717 17.8298 4.8221

JOB |

Energies

Energy Value Units
SCF Done: -880.994755911 Eh
Zero-point correction 0.275267 Eh
Thermal correction to Energy 0.293908 Eh
Thermal correction to Enthalpy 0.294853 Eh
Thermal correction to Gibbs Free Energy 0.226243 Eh
Sum of electronic and zero-point Energies -880.719489 Eh
Sum of electronic and thermal Energies -880.700848 Eh
Sum of electronic and thermal Enthalpies -880.699903 Eh
Sum of electronic and thermal Free Energies -880.768513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0575 3.8641 -0.1240 4.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6413 -118.4769 -111.9885 -33.7033 -0.4661 0.2743

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