GENERAL INFO

Title: 000170601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 N 4
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: -1185.66226739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4037 0.9031 1.1869 2.0481

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9091 -156.7100 -171.6882 26.6791 -1.6319 -5.7696

JOB |

Energies

Energy Value Units
SCF Done: -1185.66211065 Eh
Zero-point correction 0.455681 Eh
Thermal correction to Energy 0.478376 Eh
Thermal correction to Enthalpy 0.479321 Eh
Thermal correction to Gibbs Free Energy 0.401463 Eh
Sum of electronic and zero-point Energies -1185.206430 Eh
Sum of electronic and thermal Energies -1185.183734 Eh
Sum of electronic and thermal Enthalpies -1185.182790 Eh
Sum of electronic and thermal Free Energies -1185.260648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3946 0.6986 1.3269 2.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6200 -155.4904 -173.2821 26.5845 2.7786 -3.1628

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