GENERAL INFO

Title: 000063578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 18 N 4 O 1
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: -1332.18798349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2520 -4.2123 1.8585 5.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9454 -158.2190 -186.0321 13.5616 11.9972 -1.8244

JOB |

Energies

Energy Value Units
SCF Done: -1332.18796855 Eh
Zero-point correction 0.380114 Eh
Thermal correction to Energy 0.404205 Eh
Thermal correction to Enthalpy 0.405149 Eh
Thermal correction to Gibbs Free Energy 0.324694 Eh
Sum of electronic and zero-point Energies -1331.807855 Eh
Sum of electronic and thermal Energies -1331.783763 Eh
Sum of electronic and thermal Enthalpies -1331.782819 Eh
Sum of electronic and thermal Free Energies -1331.863275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9706 -0.6193 1.0851 5.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0593 -160.2138 -191.8826 -10.7220 -4.9526 2.4940

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