GENERAL INFO

Title: 000161708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 N 3
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: -1091.51868258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2511 -5.0258 -0.8000 5.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1064 -161.2069 -144.5292 2.9097 -0.2884 11.6110

JOB |

Energies

Energy Value Units
SCF Done: -1091.51874140 Eh
Zero-point correction 0.420306 Eh
Thermal correction to Energy 0.444647 Eh
Thermal correction to Enthalpy 0.445591 Eh
Thermal correction to Gibbs Free Energy 0.364867 Eh
Sum of electronic and zero-point Energies -1091.098435 Eh
Sum of electronic and thermal Energies -1091.074095 Eh
Sum of electronic and thermal Enthalpies -1091.073151 Eh
Sum of electronic and thermal Free Energies -1091.153874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4519 -5.0414 -0.7215 5.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8378 -152.5999 -153.0122 2.1888 0.8897 -14.3485

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