GENERAL INFO

Title: 000176564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 N 3 O 5
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: -1271.83432458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5601 5.8575 -3.3465 8.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3175 -143.4287 -154.3599 6.1412 -9.8823 -3.6945

JOB |

Energies

Energy Value Units
SCF Done: -1271.83431944 Eh
Zero-point correction 0.307897 Eh
Thermal correction to Energy 0.332070 Eh
Thermal correction to Enthalpy 0.333014 Eh
Thermal correction to Gibbs Free Energy 0.250611 Eh
Sum of electronic and zero-point Energies -1271.526423 Eh
Sum of electronic and thermal Energies -1271.502250 Eh
Sum of electronic and thermal Enthalpies -1271.501305 Eh
Sum of electronic and thermal Free Energies -1271.583708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0029 6.7526 -2.4069 8.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1247 -140.5959 -155.1404 7.1798 -8.4584 -2.4984

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