GENERAL INFO

Title: 000240681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2O6
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: -1370.19673031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0232 1.8630 -0.0311 1.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9716 -162.1300 -178.1433 0.5404 57.7942 -0.1267

JOB |

Energies

Energy Value Units
SCF Done: -1370.19678847 Eh
Zero-point correction 0.350957 Eh
Thermal correction to Energy 0.378197 Eh
Thermal correction to Enthalpy 0.379141 Eh
Thermal correction to Gibbs Free Energy 0.285974 Eh
Sum of electronic and zero-point Energies -1369.845831 Eh
Sum of electronic and thermal Energies -1369.818592 Eh
Sum of electronic and thermal Enthalpies -1369.817648 Eh
Sum of electronic and thermal Free Energies -1369.910814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0217 1.8634 -0.0223 1.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9104 -162.1596 -172.2089 0.2406 56.4040 -0.0379

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