GENERAL INFO

Title: 000269216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163791
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: -919.000626892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2712 -6.9677 1.9565 7.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3489 -141.4896 -117.5457 -7.3012 -1.3629 6.4751

JOB |

Energies

Energy Value Units
SCF Done: -919.000629800 Eh
Zero-point correction 0.280343 Eh
Thermal correction to Energy 0.299753 Eh
Thermal correction to Enthalpy 0.300697 Eh
Thermal correction to Gibbs Free Energy 0.231854 Eh
Sum of electronic and zero-point Energies -918.720287 Eh
Sum of electronic and thermal Energies -918.700877 Eh
Sum of electronic and thermal Enthalpies -918.699932 Eh
Sum of electronic and thermal Free Energies -918.768776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8149 -7.3012 0.1625 7.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5287 -143.5701 -116.1615 1.7839 -1.4653 1.5334

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