GENERAL INFO

Title: 000266247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H26N6
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: -1332.99945709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 1.8979 0.0002 1.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5568 -175.3774 -190.4669 0.0028 -7.5928 0.0186

JOB |

Energies

Energy Value Units
SCF Done: -1332.99931122 Eh
Zero-point correction 0.465240 Eh
Thermal correction to Energy 0.492018 Eh
Thermal correction to Enthalpy 0.492962 Eh
Thermal correction to Gibbs Free Energy 0.402934 Eh
Sum of electronic and zero-point Energies -1332.534071 Eh
Sum of electronic and thermal Energies -1332.507293 Eh
Sum of electronic and thermal Enthalpies -1332.506349 Eh
Sum of electronic and thermal Free Energies -1332.596378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.8967 0.0024 1.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7550 -174.9115 -187.2683 0.0096 -13.9373 0.0008

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