GENERAL INFO

Title: 000283294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO5
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: -1045.94273296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4558 -0.3807 -1.9975 4.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2846 -120.2478 -132.7203 -11.9658 -7.2457 -6.5018

JOB |

Energies

Energy Value Units
SCF Done: -1045.94275147 Eh
Zero-point correction 0.238226 Eh
Thermal correction to Energy 0.256750 Eh
Thermal correction to Enthalpy 0.257694 Eh
Thermal correction to Gibbs Free Energy 0.190440 Eh
Sum of electronic and zero-point Energies -1045.704525 Eh
Sum of electronic and thermal Energies -1045.686001 Eh
Sum of electronic and thermal Enthalpies -1045.685057 Eh
Sum of electronic and thermal Free Energies -1045.752312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4814 0.1851 1.9806 4.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4330 -118.9124 -132.9741 12.5188 7.7957 -5.7567

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