GENERAL INFO

Title: 000286967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185274
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: -1299.77965468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1298 -5.1836 0.0254 5.1853

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2730 -177.8667 -179.8786 4.3235 -5.2194 2.5377

JOB |

Energies

Energy Value Units
SCF Done: -1299.77961410 Eh
Zero-point correction 0.468504 Eh
Thermal correction to Energy 0.496119 Eh
Thermal correction to Enthalpy 0.497063 Eh
Thermal correction to Gibbs Free Energy 0.405184 Eh
Sum of electronic and zero-point Energies -1299.311110 Eh
Sum of electronic and thermal Energies -1299.283495 Eh
Sum of electronic and thermal Enthalpies -1299.282551 Eh
Sum of electronic and thermal Free Energies -1299.374430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2528 5.0216 0.3005 5.1843

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0444 -176.1990 -179.8788 -4.8750 5.2650 1.6965

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