GENERAL INFO

Title: 000257908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161427
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: -918.979357714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0820 -2.5448 -0.3105 2.5649

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1821 -115.6086 -120.8713 1.7691 -9.5246 -1.7085

JOB |

Energies

Energy Value Units
SCF Done: -918.979327279 Eh
Zero-point correction 0.280937 Eh
Thermal correction to Energy 0.300305 Eh
Thermal correction to Enthalpy 0.301249 Eh
Thermal correction to Gibbs Free Energy 0.232259 Eh
Sum of electronic and zero-point Energies -918.698390 Eh
Sum of electronic and thermal Energies -918.679022 Eh
Sum of electronic and thermal Enthalpies -918.678078 Eh
Sum of electronic and thermal Free Energies -918.747068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2883 -2.5199 -0.3809 2.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8762 -113.6383 -121.6736 8.4463 -6.7103 -2.1554

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