GENERAL INFO

Title: 000215414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127415
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: -1129.41877998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8528 -0.6335 -2.3642 2.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9698 -149.6124 -162.6376 20.4959 -17.1355 1.0178

JOB |

Energies

Energy Value Units
SCF Done: -1129.41867962 Eh
Zero-point correction 0.428923 Eh
Thermal correction to Energy 0.452405 Eh
Thermal correction to Enthalpy 0.453349 Eh
Thermal correction to Gibbs Free Energy 0.373488 Eh
Sum of electronic and zero-point Energies -1128.989757 Eh
Sum of electronic and thermal Energies -1128.966275 Eh
Sum of electronic and thermal Enthalpies -1128.965330 Eh
Sum of electronic and thermal Free Energies -1129.045192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9083 -1.6930 -1.7402 2.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5740 -152.2723 -160.0971 8.7406 -25.2104 -4.2423

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