GENERAL INFO

Title: 000290689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H23N7O4
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: -1686.54259899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8052 3.4278 -2.5416 9.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.9642 -199.7398 -214.8193 -3.0585 -10.0406 -9.3052

JOB |

Energies

Energy Value Units
SCF Done: -1686.54249287 Eh
Zero-point correction 0.456560 Eh
Thermal correction to Energy 0.487633 Eh
Thermal correction to Enthalpy 0.488577 Eh
Thermal correction to Gibbs Free Energy 0.391211 Eh
Sum of electronic and zero-point Energies -1686.085933 Eh
Sum of electronic and thermal Energies -1686.054860 Eh
Sum of electronic and thermal Enthalpies -1686.053916 Eh
Sum of electronic and thermal Free Energies -1686.151281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4494 4.8979 -0.6074 9.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6564 -196.0565 -218.9939 4.0921 -9.6198 1.3400

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