GENERAL INFO

Title: 000224740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H31N3O
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: -1171.03664112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7417 -0.9835 2.6819 6.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4212 -159.3528 -170.0661 -2.3054 -1.3385 -2.6885

JOB |

Energies

Energy Value Units
SCF Done: -1171.03660094 Eh
Zero-point correction 0.498192 Eh
Thermal correction to Energy 0.526469 Eh
Thermal correction to Enthalpy 0.527413 Eh
Thermal correction to Gibbs Free Energy 0.434892 Eh
Sum of electronic and zero-point Energies -1170.538409 Eh
Sum of electronic and thermal Energies -1170.510132 Eh
Sum of electronic and thermal Enthalpies -1170.509188 Eh
Sum of electronic and thermal Free Energies -1170.601708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7609 -0.5117 -2.7710 6.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7478 -160.1194 -169.8275 2.8696 -1.8621 3.2863

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