GENERAL INFO

Title: 000261703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O4
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: -916.596303592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8940 4.4716 -1.7345 4.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7016 -106.1420 -118.5586 -8.6509 1.1576 -4.8064

JOB |

Energies

Energy Value Units
SCF Done: -916.596361268 Eh
Zero-point correction 0.237982 Eh
Thermal correction to Energy 0.254069 Eh
Thermal correction to Enthalpy 0.255013 Eh
Thermal correction to Gibbs Free Energy 0.191834 Eh
Sum of electronic and zero-point Energies -916.358379 Eh
Sum of electronic and thermal Energies -916.342293 Eh
Sum of electronic and thermal Enthalpies -916.341349 Eh
Sum of electronic and thermal Free Energies -916.404527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0766 -4.7577 0.0951 4.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4107 -104.3000 -120.3162 -9.5683 -0.0889 0.2485

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