GENERAL INFO

Title: 000260248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H30N4O2
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: -1300.31291981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6154 -0.0047 0.0004 0.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8811 -183.6092 -164.6354 -0.0526 0.0271 13.1422

JOB |

Energies

Energy Value Units
SCF Done: -1300.31287450 Eh
Zero-point correction 0.496132 Eh
Thermal correction to Energy 0.526244 Eh
Thermal correction to Enthalpy 0.527188 Eh
Thermal correction to Gibbs Free Energy 0.432976 Eh
Sum of electronic and zero-point Energies -1299.816742 Eh
Sum of electronic and thermal Energies -1299.786631 Eh
Sum of electronic and thermal Enthalpies -1299.785687 Eh
Sum of electronic and thermal Free Energies -1299.879899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6148 0.0042 -0.0011 0.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8521 -180.5968 -167.6487 0.0395 -0.0246 14.8591

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