GENERAL INFO

Title: 000034426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 N 2 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: -1139.11698882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6307 5.5059 -0.3352 5.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9654 -142.7040 -141.5119 4.1646 -2.3503 1.9131

JOB |

Energies

Energy Value Units
SCF Done: -1139.11701468 Eh
Zero-point correction 0.257403 Eh
Thermal correction to Energy 0.277553 Eh
Thermal correction to Enthalpy 0.278497 Eh
Thermal correction to Gibbs Free Energy 0.206176 Eh
Sum of electronic and zero-point Energies -1138.859612 Eh
Sum of electronic and thermal Energies -1138.839462 Eh
Sum of electronic and thermal Enthalpies -1138.838517 Eh
Sum of electronic and thermal Free Energies -1138.910839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4796 -5.1037 -2.1341 5.5526

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1343 -143.1635 -140.2921 -6.6807 -1.2161 0.8503

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