GENERAL INFO

Title: 000235219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H24N4O2
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: -1372.88695160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 1.1159 0.0096 1.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1737 -184.3982 -182.7178 -0.1911 22.3267 -0.0387

JOB |

Energies

Energy Value Units
SCF Done: -1372.88697973 Eh
Zero-point correction 0.448538 Eh
Thermal correction to Energy 0.475116 Eh
Thermal correction to Enthalpy 0.476060 Eh
Thermal correction to Gibbs Free Energy 0.387789 Eh
Sum of electronic and zero-point Energies -1372.438442 Eh
Sum of electronic and thermal Energies -1372.411864 Eh
Sum of electronic and thermal Enthalpies -1372.410920 Eh
Sum of electronic and thermal Free Energies -1372.499190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0039 -0.0004 1.1160 1.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8004 -184.0888 -184.3936 -22.1446 -0.0156 -0.0116

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