GENERAL INFO

Title: 000232903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H19N
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: -1055.50824290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6469 1.5420 -1.5251 2.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3317 -150.4818 -152.0782 -0.9075 2.1060 -0.7246

JOB |

Energies

Energy Value Units
SCF Done: -1055.50820086 Eh
Zero-point correction 0.365404 Eh
Thermal correction to Energy 0.386416 Eh
Thermal correction to Enthalpy 0.387360 Eh
Thermal correction to Gibbs Free Energy 0.313787 Eh
Sum of electronic and zero-point Energies -1055.142797 Eh
Sum of electronic and thermal Energies -1055.121785 Eh
Sum of electronic and thermal Enthalpies -1055.120841 Eh
Sum of electronic and thermal Free Energies -1055.194414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6314 1.9749 0.9072 2.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4152 -150.0463 -152.3463 1.5778 1.9455 0.0384

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