GENERAL INFO

Title: 000259633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13NO4
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: -1086.02762079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0064 -1.7685 0.6099 8.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4040 -130.4729 -139.2699 6.5973 -3.2989 -6.0494

JOB |

Energies

Energy Value Units
SCF Done: -1086.02761204 Eh
Zero-point correction 0.272213 Eh
Thermal correction to Energy 0.291772 Eh
Thermal correction to Enthalpy 0.292716 Eh
Thermal correction to Gibbs Free Energy 0.220358 Eh
Sum of electronic and zero-point Energies -1085.755399 Eh
Sum of electronic and thermal Energies -1085.735840 Eh
Sum of electronic and thermal Enthalpies -1085.734896 Eh
Sum of electronic and thermal Free Energies -1085.807254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9778 1.9696 0.2675 8.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8011 -127.0717 -142.3119 -7.0056 -0.9262 0.6110

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