GENERAL INFO

Title: 000267054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165445
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: -1410.85943595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2427 6.2963 -4.2441 9.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9796 -159.2995 -182.3347 3.2747 -12.1568 -17.1208

JOB |

Energies

Energy Value Units
SCF Done: -1410.85941864 Eh
Zero-point correction 0.449047 Eh
Thermal correction to Energy 0.477464 Eh
Thermal correction to Enthalpy 0.478408 Eh
Thermal correction to Gibbs Free Energy 0.384387 Eh
Sum of electronic and zero-point Energies -1410.410371 Eh
Sum of electronic and thermal Energies -1410.381954 Eh
Sum of electronic and thermal Enthalpies -1410.381010 Eh
Sum of electronic and thermal Free Energies -1410.475031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2734 -1.8378 -2.6948 9.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1455 -186.8963 -190.7447 -25.5510 2.0662 -13.8224

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