GENERAL INFO

Title: 000268149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164633
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: -919.029974498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3571 -1.5987 -2.5619 3.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8461 -110.8566 -118.3924 -6.3922 -3.0158 -9.4692

JOB |

Energies

Energy Value Units
SCF Done: -919.029949745 Eh
Zero-point correction 0.285284 Eh
Thermal correction to Energy 0.302409 Eh
Thermal correction to Enthalpy 0.303353 Eh
Thermal correction to Gibbs Free Energy 0.238017 Eh
Sum of electronic and zero-point Energies -918.744666 Eh
Sum of electronic and thermal Energies -918.727541 Eh
Sum of electronic and thermal Enthalpies -918.726597 Eh
Sum of electronic and thermal Free Energies -918.791932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5610 0.7505 2.8934 3.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4111 -105.5168 -125.2500 1.5959 -4.4656 -3.2302

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