GENERAL INFO

Title: 000270684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H26N4
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: -1299.76454822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.2585 0.0000 0.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2795 -195.6815 -170.0640 -0.0273 1.7044 0.0729

JOB |

Energies

Energy Value Units
SCF Done: -1299.76459418 Eh
Zero-point correction 0.464627 Eh
Thermal correction to Energy 0.493501 Eh
Thermal correction to Enthalpy 0.494445 Eh
Thermal correction to Gibbs Free Energy 0.399677 Eh
Sum of electronic and zero-point Energies -1299.299967 Eh
Sum of electronic and thermal Energies -1299.271093 Eh
Sum of electronic and thermal Enthalpies -1299.270149 Eh
Sum of electronic and thermal Free Energies -1299.364917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 0.0006 0.2585 0.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2307 -170.1080 -195.6314 -0.3986 -0.0465 0.0106

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