GENERAL INFO

Title: 000255413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H24N2O2
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: -1377.60374134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8124 2.0650 0.6604 2.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6170 -185.3146 -181.0896 11.7942 -1.6564 -0.7593

JOB |

Energies

Energy Value Units
SCF Done: -1377.60372335 Eh
Zero-point correction 0.449770 Eh
Thermal correction to Energy 0.477288 Eh
Thermal correction to Enthalpy 0.478232 Eh
Thermal correction to Gibbs Free Energy 0.387536 Eh
Sum of electronic and zero-point Energies -1377.153954 Eh
Sum of electronic and thermal Energies -1377.126435 Eh
Sum of electronic and thermal Enthalpies -1377.125491 Eh
Sum of electronic and thermal Free Energies -1377.216187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9155 0.8813 1.8816 2.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6282 -181.2186 -186.7438 -0.0103 -10.3281 0.1471

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