GENERAL INFO

Title: 000270693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172623
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: -1045.82398058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9839 3.1440 0.0000 5.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6545 -126.0707 -125.3330 -23.9353 0.0025 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1045.82396732 Eh
Zero-point correction 0.236454 Eh
Thermal correction to Energy 0.255076 Eh
Thermal correction to Enthalpy 0.256021 Eh
Thermal correction to Gibbs Free Energy 0.187551 Eh
Sum of electronic and zero-point Energies -1045.587514 Eh
Sum of electronic and thermal Energies -1045.568891 Eh
Sum of electronic and thermal Enthalpies -1045.567947 Eh
Sum of electronic and thermal Free Energies -1045.636416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9159 -3.2492 0.0000 5.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4749 -126.7242 -125.3328 -24.3695 -0.0012 0.0014

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