GENERAL INFO

Title: 000250540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156026
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: -918.961802982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6441 -2.1229 -0.8695 2.3828

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4473 -105.9469 -120.6689 3.1019 3.6257 1.6388

JOB |

Energies

Energy Value Units
SCF Done: -918.961814230 Eh
Zero-point correction 0.278680 Eh
Thermal correction to Energy 0.299042 Eh
Thermal correction to Enthalpy 0.299986 Eh
Thermal correction to Gibbs Free Energy 0.224871 Eh
Sum of electronic and zero-point Energies -918.683134 Eh
Sum of electronic and thermal Energies -918.662773 Eh
Sum of electronic and thermal Enthalpies -918.661829 Eh
Sum of electronic and thermal Free Energies -918.736943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7543 1.4118 -0.7782 2.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5723 -106.1158 -121.1813 -4.2268 -0.1547 -1.2139

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