GENERAL INFO

Title: 000258263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H24N2
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: -1151.18349687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4134 0.6385 -0.3186 0.8246

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0745 -164.2326 -162.7282 7.5369 3.0714 3.2657

JOB |

Energies

Energy Value Units
SCF Done: -1151.18343259 Eh
Zero-point correction 0.430113 Eh
Thermal correction to Energy 0.453914 Eh
Thermal correction to Enthalpy 0.454858 Eh
Thermal correction to Gibbs Free Energy 0.372149 Eh
Sum of electronic and zero-point Energies -1150.753320 Eh
Sum of electronic and thermal Energies -1150.729519 Eh
Sum of electronic and thermal Enthalpies -1150.728575 Eh
Sum of electronic and thermal Free Energies -1150.811283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6414 -0.4735 0.2088 0.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5687 -166.3740 -162.1362 5.2891 -2.7155 0.7552

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