GENERAL INFO

Title: 000104246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 16 N 4 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: -1745.79269766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.8651 0.0172 0.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6102 -235.9099 -227.4900 0.0079 0.0148 -0.5137

JOB |

Energies

Energy Value Units
SCF Done: -1745.79267910 Eh
Zero-point correction 0.393899 Eh
Thermal correction to Energy 0.422584 Eh
Thermal correction to Enthalpy 0.423528 Eh
Thermal correction to Gibbs Free Energy 0.333345 Eh
Sum of electronic and zero-point Energies -1745.398780 Eh
Sum of electronic and thermal Energies -1745.370095 Eh
Sum of electronic and thermal Enthalpies -1745.369151 Eh
Sum of electronic and thermal Free Energies -1745.459334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.8646 0.0320 0.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6113 -235.9921 -227.4538 -0.0017 -0.0164 -0.0915

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