GENERAL INFO

Title: 000054708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 N 4 O 3
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: -1374.27269896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4983 0.8845 3.6815 5.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7376 -176.5670 -190.4277 8.5763 8.2216 0.1713

JOB |

Energies

Energy Value Units
SCF Done: -1374.27273585 Eh
Zero-point correction 0.479321 Eh
Thermal correction to Energy 0.509848 Eh
Thermal correction to Enthalpy 0.510792 Eh
Thermal correction to Gibbs Free Energy 0.413888 Eh
Sum of electronic and zero-point Energies -1373.793415 Eh
Sum of electronic and thermal Energies -1373.762888 Eh
Sum of electronic and thermal Enthalpies -1373.761944 Eh
Sum of electronic and thermal Free Energies -1373.858848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7612 -0.5105 -3.4134 5.8805

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4950 -169.8075 -189.0103 -13.5590 9.2842 -4.6252

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