GENERAL INFO

Title: 000255415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H26N2O3
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: -1453.95901383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3084 0.4868 -0.9722 2.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0810 -191.4788 -185.6678 -11.0224 8.0521 3.9526

JOB |

Energies

Energy Value Units
SCF Done: -1453.95888183 Eh
Zero-point correction 0.476669 Eh
Thermal correction to Energy 0.505419 Eh
Thermal correction to Enthalpy 0.506363 Eh
Thermal correction to Gibbs Free Energy 0.412457 Eh
Sum of electronic and zero-point Energies -1453.482213 Eh
Sum of electronic and thermal Energies -1453.453463 Eh
Sum of electronic and thermal Enthalpies -1453.452519 Eh
Sum of electronic and thermal Free Energies -1453.546425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3333 0.5292 0.8907 2.5530

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6093 -184.1897 -191.3658 0.9529 -13.5054 1.6741

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