GENERAL INFO

Title: 000266304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H24N4O2
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: -1410.77176946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4889 -1.8866 0.4348 1.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3850 -172.9923 -196.7826 -4.3607 -8.0910 -2.7486

JOB |

Energies

Energy Value Units
SCF Done: -1410.77174910 Eh
Zero-point correction 0.445032 Eh
Thermal correction to Energy 0.473636 Eh
Thermal correction to Enthalpy 0.474580 Eh
Thermal correction to Gibbs Free Energy 0.383200 Eh
Sum of electronic and zero-point Energies -1410.326717 Eh
Sum of electronic and thermal Energies -1410.298114 Eh
Sum of electronic and thermal Enthalpies -1410.297169 Eh
Sum of electronic and thermal Free Energies -1410.388549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5054 1.8507 -0.5538 1.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0569 -173.2452 -196.4685 4.4823 7.1260 -4.3549

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