GENERAL INFO

Title: 000279589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2O5
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: -1217.72097944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3928 -3.0604 -3.4491 7.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6965 -142.9373 -134.6448 -7.6436 -3.6497 -13.9637

JOB |

Energies

Energy Value Units
SCF Done: -1217.72093441 Eh
Zero-point correction 0.312750 Eh
Thermal correction to Energy 0.336241 Eh
Thermal correction to Enthalpy 0.337185 Eh
Thermal correction to Gibbs Free Energy 0.258111 Eh
Sum of electronic and zero-point Energies -1217.408185 Eh
Sum of electronic and thermal Energies -1217.384694 Eh
Sum of electronic and thermal Enthalpies -1217.383749 Eh
Sum of electronic and thermal Free Energies -1217.462823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5148 3.8368 -2.2297 7.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8954 -145.2322 -133.3296 -11.1089 -4.2101 11.3219

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