GENERAL INFO

Title: 000075417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 14 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: -1597.16841672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7728 -0.9869 0.0255 1.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4899 -218.1961 -208.5468 9.7153 -0.2578 0.1688

JOB |

Energies

Energy Value Units
SCF Done: -1597.16842327 Eh
Zero-point correction 0.355380 Eh
Thermal correction to Energy 0.381209 Eh
Thermal correction to Enthalpy 0.382153 Eh
Thermal correction to Gibbs Free Energy 0.298853 Eh
Sum of electronic and zero-point Energies -1596.813043 Eh
Sum of electronic and thermal Energies -1596.787214 Eh
Sum of electronic and thermal Enthalpies -1596.786270 Eh
Sum of electronic and thermal Free Energies -1596.869570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7693 -0.9899 0.0062 1.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4097 -218.2779 -208.5444 9.4416 -0.0209 0.0069

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