GENERAL INFO

Title: 000289357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O4
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: -919.029481183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3091 0.7446 0.8031 3.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2675 -115.6705 -115.5116 -9.4570 -10.7483 6.2126

JOB |

Energies

Energy Value Units
SCF Done: -919.029421381 Eh
Zero-point correction 0.282399 Eh
Thermal correction to Energy 0.301404 Eh
Thermal correction to Enthalpy 0.302348 Eh
Thermal correction to Gibbs Free Energy 0.231146 Eh
Sum of electronic and zero-point Energies -918.747023 Eh
Sum of electronic and thermal Energies -918.728018 Eh
Sum of electronic and thermal Enthalpies -918.727074 Eh
Sum of electronic and thermal Free Energies -918.798275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3266 1.0405 -0.0018 3.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6074 -108.9605 -121.7964 -14.1717 -0.0241 -0.0144

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