GENERAL INFO

Title: 000297947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25N3O
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: -1129.44043795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5800 0.1014 1.6796 1.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3835 -145.4970 -166.9305 6.2012 -19.1464 -2.5886

JOB |

Energies

Energy Value Units
SCF Done: -1129.44042828 Eh
Zero-point correction 0.432527 Eh
Thermal correction to Energy 0.455527 Eh
Thermal correction to Enthalpy 0.456471 Eh
Thermal correction to Gibbs Free Energy 0.377039 Eh
Sum of electronic and zero-point Energies -1129.007901 Eh
Sum of electronic and thermal Energies -1128.984901 Eh
Sum of electronic and thermal Enthalpies -1128.983957 Eh
Sum of electronic and thermal Free Energies -1129.063389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5631 0.1217 -1.6839 1.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5051 -145.9705 -167.4483 -5.1477 -18.7707 2.4639

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