GENERAL INFO

Title: 000285806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22N4O5
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: -1596.94620520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5133 -5.7050 -4.6986 11.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.8357 -186.8120 -206.1406 -13.1357 -0.4212 3.8600

JOB |

Energies

Energy Value Units
SCF Done: -1596.94613063 Eh
Zero-point correction 0.428711 Eh
Thermal correction to Energy 0.459817 Eh
Thermal correction to Enthalpy 0.460761 Eh
Thermal correction to Gibbs Free Energy 0.361521 Eh
Sum of electronic and zero-point Energies -1596.517419 Eh
Sum of electronic and thermal Energies -1596.486314 Eh
Sum of electronic and thermal Enthalpies -1596.485369 Eh
Sum of electronic and thermal Free Energies -1596.584610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8904 7.0355 3.9161 11.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.6328 -187.0315 -206.9714 17.6510 -0.6430 1.2235

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