GENERAL INFO

Title: 000202754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 N 3 O 2
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: -1242.60890198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8653 0.6481 1.1926 2.3068

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4711 -167.1443 -168.7256 -2.6207 -3.0475 -0.8730

JOB |

Energies

Energy Value Units
SCF Done: -1242.60882240 Eh
Zero-point correction 0.439356 Eh
Thermal correction to Energy 0.464996 Eh
Thermal correction to Enthalpy 0.465940 Eh
Thermal correction to Gibbs Free Energy 0.378119 Eh
Sum of electronic and zero-point Energies -1242.169466 Eh
Sum of electronic and thermal Energies -1242.143826 Eh
Sum of electronic and thermal Enthalpies -1242.142882 Eh
Sum of electronic and thermal Free Energies -1242.230704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8913 -0.1251 -1.3148 2.3068

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4377 -166.6722 -168.6948 -4.3650 3.9370 -1.7510

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