GENERAL INFO

Title: 000260988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H24N2
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: -1189.24826199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0028 1.3767 1.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4829 -155.4778 -181.5920 3.1860 -0.0098 -0.0501

JOB |

Energies

Energy Value Units
SCF Done: -1189.24826000 Eh
Zero-point correction 0.433565 Eh
Thermal correction to Energy 0.459691 Eh
Thermal correction to Enthalpy 0.460635 Eh
Thermal correction to Gibbs Free Energy 0.373511 Eh
Sum of electronic and zero-point Energies -1188.814695 Eh
Sum of electronic and thermal Energies -1188.788569 Eh
Sum of electronic and thermal Enthalpies -1188.787625 Eh
Sum of electronic and thermal Free Energies -1188.874749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 1.3767 1.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4659 -155.4951 -181.4433 3.1533 0.0013 -0.0010

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