GENERAL INFO

Title: 000270494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172859
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: -1454.00617110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1303 -2.0589 0.9938 4.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4041 -190.8894 -192.8066 4.9337 10.1745 -1.9790

JOB |

Energies

Energy Value Units
SCF Done: -1454.00625805 Eh
Zero-point correction 0.478219 Eh
Thermal correction to Energy 0.507392 Eh
Thermal correction to Enthalpy 0.508336 Eh
Thermal correction to Gibbs Free Energy 0.413119 Eh
Sum of electronic and zero-point Energies -1453.528039 Eh
Sum of electronic and thermal Energies -1453.498867 Eh
Sum of electronic and thermal Enthalpies -1453.497922 Eh
Sum of electronic and thermal Free Energies -1453.593139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3872 -1.5347 0.8275 4.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4587 -186.4846 -193.9314 -7.0603 -5.5677 8.6812

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