GENERAL INFO

Title: 000130849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 24 N 6 O 2
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: -1520.30029318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6088 1.4200 -1.2721 2.4946

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5515 -189.1703 -197.4269 3.3442 13.7341 -7.4483

JOB |

Energies

Energy Value Units
SCF Done: -1520.30027016 Eh
Zero-point correction 0.459802 Eh
Thermal correction to Energy 0.491152 Eh
Thermal correction to Enthalpy 0.492097 Eh
Thermal correction to Gibbs Free Energy 0.391593 Eh
Sum of electronic and zero-point Energies -1519.840468 Eh
Sum of electronic and thermal Energies -1519.809118 Eh
Sum of electronic and thermal Enthalpies -1519.808174 Eh
Sum of electronic and thermal Free Energies -1519.908677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5368 -1.7461 0.9005 2.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0617 -186.3425 -200.4790 -0.7515 -13.6515 -5.5137

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