GENERAL INFO

Title: 000241694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H26N4O2
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: -1450.11070121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0536 8.9359 -7.8137 12.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1566 -203.9292 -196.7374 28.8669 -26.0549 -6.1232

JOB |

Energies

Energy Value Units
SCF Done: -1450.11067112 Eh
Zero-point correction 0.477100 Eh
Thermal correction to Energy 0.506751 Eh
Thermal correction to Enthalpy 0.507695 Eh
Thermal correction to Gibbs Free Energy 0.412432 Eh
Sum of electronic and zero-point Energies -1449.633572 Eh
Sum of electronic and thermal Energies -1449.603920 Eh
Sum of electronic and thermal Enthalpies -1449.602976 Eh
Sum of electronic and thermal Free Energies -1449.698239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7692 -5.3959 -0.2367 12.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.1101 -145.6320 -205.7633 -3.6993 -1.9850 -1.1514

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