GENERAL INFO

Title: 000290083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182870
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: -919.021326428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8400 -2.3391 -0.4002 3.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9531 -110.8564 -115.8349 -8.8123 -0.3380 -0.8903

JOB |

Energies

Energy Value Units
SCF Done: -919.021311156 Eh
Zero-point correction 0.283189 Eh
Thermal correction to Energy 0.301501 Eh
Thermal correction to Enthalpy 0.302446 Eh
Thermal correction to Gibbs Free Energy 0.236134 Eh
Sum of electronic and zero-point Energies -918.738123 Eh
Sum of electronic and thermal Energies -918.719810 Eh
Sum of electronic and thermal Enthalpies -918.718866 Eh
Sum of electronic and thermal Free Energies -918.785177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6341 2.5862 -0.2680 3.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4542 -112.8922 -115.7493 -8.7581 -0.0840 1.1349

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