GENERAL INFO

Title: 000280504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H15N3O6
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: -1651.27257874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0476 -0.2954 -0.6063 0.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8829 -263.4185 -209.3955 -6.9427 3.8436 28.2935

JOB |

Energies

Energy Value Units
SCF Done: -1651.27262077 Eh
Zero-point correction 0.359449 Eh
Thermal correction to Energy 0.387200 Eh
Thermal correction to Enthalpy 0.388145 Eh
Thermal correction to Gibbs Free Energy 0.298344 Eh
Sum of electronic and zero-point Energies -1650.913172 Eh
Sum of electronic and thermal Energies -1650.885420 Eh
Sum of electronic and thermal Enthalpies -1650.884476 Eh
Sum of electronic and thermal Free Energies -1650.974276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0637 0.1424 -0.6581 0.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3837 -273.8763 -199.4183 -1.2381 -1.7213 -13.0025

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