GENERAL INFO

Title: 000132050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 7 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: -1568.01742334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3356 -0.8799 -2.5572 2.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6571 -172.4070 -191.6074 4.2829 -13.7845 3.4788

JOB |

Energies

Energy Value Units
SCF Done: -1568.01734007 Eh
Zero-point correction 0.376952 Eh
Thermal correction to Energy 0.405153 Eh
Thermal correction to Enthalpy 0.406097 Eh
Thermal correction to Gibbs Free Energy 0.313877 Eh
Sum of electronic and zero-point Energies -1567.640388 Eh
Sum of electronic and thermal Energies -1567.612188 Eh
Sum of electronic and thermal Enthalpies -1567.611243 Eh
Sum of electronic and thermal Free Energies -1567.703463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1160 0.1305 2.7193 2.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0004 -176.3889 -185.2184 -8.5841 12.9063 8.1294

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