GENERAL INFO

Title: 000267669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28N2O4
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: -1340.00283842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0113 2.1932 0.0012 2.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6177 -148.0878 -179.6757 0.0233 39.6174 0.0196

JOB |

Energies

Energy Value Units
SCF Done: -1340.00282103 Eh
Zero-point correction 0.471685 Eh
Thermal correction to Energy 0.502362 Eh
Thermal correction to Enthalpy 0.503306 Eh
Thermal correction to Gibbs Free Energy 0.398981 Eh
Sum of electronic and zero-point Energies -1339.531136 Eh
Sum of electronic and thermal Energies -1339.500459 Eh
Sum of electronic and thermal Enthalpies -1339.499515 Eh
Sum of electronic and thermal Free Energies -1339.603840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0092 -2.1934 -0.0004 2.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0137 -147.5185 -170.2815 -0.0359 -40.2826 -0.0126

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