GENERAL INFO

Title: 000122607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 18 N 4 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: -1631.74410422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6378 1.1359 -0.6083 10.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3408 -182.3599 -206.9057 -5.4542 2.1475 1.4457

JOB |

Energies

Energy Value Units
SCF Done: -1631.74410340 Eh
Zero-point correction 0.383487 Eh
Thermal correction to Energy 0.414028 Eh
Thermal correction to Enthalpy 0.414973 Eh
Thermal correction to Gibbs Free Energy 0.317247 Eh
Sum of electronic and zero-point Energies -1631.360617 Eh
Sum of electronic and thermal Energies -1631.330075 Eh
Sum of electronic and thermal Enthalpies -1631.329131 Eh
Sum of electronic and thermal Free Energies -1631.426856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6655 -0.9747 -0.3474 10.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3031 -182.5335 -206.9927 -4.0353 -0.4448 -1.0118

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