GENERAL INFO

Title: 000116658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 26 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: -1244.93310123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5431 -1.3680 -0.8224 5.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3299 -128.0004 -171.4815 4.1772 4.5600 23.9391

JOB |

Energies

Energy Value Units
SCF Done: -1244.93306641 Eh
Zero-point correction 0.464326 Eh
Thermal correction to Energy 0.490456 Eh
Thermal correction to Enthalpy 0.491400 Eh
Thermal correction to Gibbs Free Energy 0.407065 Eh
Sum of electronic and zero-point Energies -1244.468740 Eh
Sum of electronic and thermal Energies -1244.442611 Eh
Sum of electronic and thermal Enthalpies -1244.441666 Eh
Sum of electronic and thermal Free Energies -1244.526001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9157 2.0820 -0.4523 5.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4761 -118.5213 -181.7679 0.6329 -3.9157 -3.4809

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