GENERAL INFO

Title: 000285716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H19N3O3
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: -1428.35757131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2720 2.7958 -5.8716 7.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4713 -169.2209 -202.7354 4.6098 16.2882 7.9247

JOB |

Energies

Energy Value Units
SCF Done: -1428.35755026 Eh
Zero-point correction 0.392186 Eh
Thermal correction to Energy 0.419189 Eh
Thermal correction to Enthalpy 0.420133 Eh
Thermal correction to Gibbs Free Energy 0.332627 Eh
Sum of electronic and zero-point Energies -1427.965364 Eh
Sum of electronic and thermal Energies -1427.938361 Eh
Sum of electronic and thermal Enthalpies -1427.937417 Eh
Sum of electronic and thermal Free Energies -1428.024924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9304 1.6539 -5.9012 7.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9692 -171.2136 -203.3341 1.2169 17.4963 2.4867

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