GENERAL INFO

Title: 000274074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22N2
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: -1111.91087674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2163 1.8889 -2.1950 2.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7033 -150.6430 -153.7612 -6.8320 1.6729 -1.3035

JOB |

Energies

Energy Value Units
SCF Done: -1111.91088931 Eh
Zero-point correction 0.401285 Eh
Thermal correction to Energy 0.424749 Eh
Thermal correction to Enthalpy 0.425693 Eh
Thermal correction to Gibbs Free Energy 0.342400 Eh
Sum of electronic and zero-point Energies -1111.509604 Eh
Sum of electronic and thermal Energies -1111.486141 Eh
Sum of electronic and thermal Enthalpies -1111.485196 Eh
Sum of electronic and thermal Free Energies -1111.568489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5172 0.7093 2.7680 2.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0513 -153.9832 -149.0350 2.4028 -5.6016 -1.4084

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