GENERAL INFO

Title: 000034405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 N 3 O 6
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: -1345.58101527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5638 -4.5811 1.0213 9.7657

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9082 -162.3560 -161.0639 -23.3859 2.7340 2.4828

JOB |

Energies

Energy Value Units
SCF Done: -1345.58098826 Eh
Zero-point correction 0.287873 Eh
Thermal correction to Energy 0.311734 Eh
Thermal correction to Enthalpy 0.312679 Eh
Thermal correction to Gibbs Free Energy 0.230359 Eh
Sum of electronic and zero-point Energies -1345.293115 Eh
Sum of electronic and thermal Energies -1345.269254 Eh
Sum of electronic and thermal Enthalpies -1345.268310 Eh
Sum of electronic and thermal Free Energies -1345.350629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2968 -5.0466 1.0288 9.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5004 -159.6145 -160.8725 -23.0317 2.8122 1.9004

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