GENERAL INFO

Title: 000266237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H26N6O2
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: -1483.29239606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1346 0.0021 0.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6181 -180.2233 -208.8621 0.0106 1.3361 0.0358

JOB |

Energies

Energy Value Units
SCF Done: -1483.29239548 Eh
Zero-point correction 0.472693 Eh
Thermal correction to Energy 0.503984 Eh
Thermal correction to Enthalpy 0.504928 Eh
Thermal correction to Gibbs Free Energy 0.405166 Eh
Sum of electronic and zero-point Energies -1482.819702 Eh
Sum of electronic and thermal Energies -1482.788412 Eh
Sum of electronic and thermal Enthalpies -1482.787468 Eh
Sum of electronic and thermal Free Energies -1482.887230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1346 0.0023 0.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6025 -180.2887 -208.8773 -0.0002 0.2530 0.0035

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