GENERAL INFO

Title: 000289432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183421
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: -1045.75620305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3626 1.2950 -0.0263 8.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4453 -126.5058 -128.0016 17.0690 -1.7538 -0.3400

JOB |

Energies

Energy Value Units
SCF Done: -1045.75621166 Eh
Zero-point correction 0.235634 Eh
Thermal correction to Energy 0.254163 Eh
Thermal correction to Enthalpy 0.255107 Eh
Thermal correction to Gibbs Free Energy 0.183927 Eh
Sum of electronic and zero-point Energies -1045.520578 Eh
Sum of electronic and thermal Energies -1045.502049 Eh
Sum of electronic and thermal Enthalpies -1045.501105 Eh
Sum of electronic and thermal Free Energies -1045.572285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3798 -1.1779 0.0339 8.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7096 -127.0007 -128.0554 17.1264 -0.1029 0.3314

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