GENERAL INFO

Title: 000271624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O5
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: -991.763985921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0235 -4.4209 -2.4055 5.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1345 -135.5259 -119.1423 -5.3887 3.5053 -1.0346

JOB |

Energies

Energy Value Units
SCF Done: -991.764100537 Eh
Zero-point correction 0.241487 Eh
Thermal correction to Energy 0.259496 Eh
Thermal correction to Enthalpy 0.260440 Eh
Thermal correction to Gibbs Free Energy 0.194384 Eh
Sum of electronic and zero-point Energies -991.522613 Eh
Sum of electronic and thermal Energies -991.504605 Eh
Sum of electronic and thermal Enthalpies -991.503661 Eh
Sum of electronic and thermal Free Energies -991.569716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6594 -4.5195 2.1132 5.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4728 -133.7166 -119.4851 9.3228 2.6443 -0.0045

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