GENERAL INFO

Title: 000194254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 N 3 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1166.72518174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1936 3.9275 -0.1279 4.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.9969 -120.0070 -164.7845 8.8700 -0.2548 -0.5765

JOB |

Energies

Energy Value Units
SCF Done: -1166.72521495 Eh
Zero-point correction 0.429407 Eh
Thermal correction to Energy 0.452372 Eh
Thermal correction to Enthalpy 0.453317 Eh
Thermal correction to Gibbs Free Energy 0.377426 Eh
Sum of electronic and zero-point Energies -1166.295807 Eh
Sum of electronic and thermal Energies -1166.272842 Eh
Sum of electronic and thermal Enthalpies -1166.271898 Eh
Sum of electronic and thermal Free Energies -1166.347789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8960 3.4988 0.1193 3.6137

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.6355 -121.1615 -164.7831 -6.1467 -0.2840 0.6301

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