GENERAL INFO

Title: 000278720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C32H21NO3
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: -1510.53527405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9612 0.6423 3.9062 4.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6908 -188.7416 -198.9836 4.8329 -2.5522 5.5877

JOB |

Energies

Energy Value Units
SCF Done: -1510.53519302 Eh
Zero-point correction 0.436222 Eh
Thermal correction to Energy 0.464300 Eh
Thermal correction to Enthalpy 0.465244 Eh
Thermal correction to Gibbs Free Energy 0.375243 Eh
Sum of electronic and zero-point Energies -1510.098971 Eh
Sum of electronic and thermal Energies -1510.070893 Eh
Sum of electronic and thermal Enthalpies -1510.069949 Eh
Sum of electronic and thermal Free Energies -1510.159950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3379 2.4300 2.7181 4.9431

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4997 -187.6443 -200.5183 0.9087 -5.4816 -2.6980

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