GENERAL INFO

Title: 000281047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H23N5O3
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: -1425.77423159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2990 0.4533 -3.2166 8.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.4483 -186.4754 -184.0014 15.0958 7.2118 0.1562

JOB |

Energies

Energy Value Units
SCF Done: -1425.77419221 Eh
Zero-point correction 0.430127 Eh
Thermal correction to Energy 0.456645 Eh
Thermal correction to Enthalpy 0.457589 Eh
Thermal correction to Gibbs Free Energy 0.372155 Eh
Sum of electronic and zero-point Energies -1425.344065 Eh
Sum of electronic and thermal Energies -1425.317547 Eh
Sum of electronic and thermal Enthalpies -1425.316603 Eh
Sum of electronic and thermal Free Energies -1425.402037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5223 0.7304 2.5016 8.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.0401 -184.9029 -185.4187 -10.0112 13.6419 0.1554

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