GENERAL INFO

Title: 000042878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 27 N 3
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: -1169.61134751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8512 0.7365 -0.0388 2.9450

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3619 -161.5943 -167.3763 2.6808 7.0485 4.8844

JOB |

Energies

Energy Value Units
SCF Done: -1169.61131004 Eh
Zero-point correction 0.465369 Eh
Thermal correction to Energy 0.490235 Eh
Thermal correction to Enthalpy 0.491179 Eh
Thermal correction to Gibbs Free Energy 0.408775 Eh
Sum of electronic and zero-point Energies -1169.145941 Eh
Sum of electronic and thermal Energies -1169.121075 Eh
Sum of electronic and thermal Enthalpies -1169.120131 Eh
Sum of electronic and thermal Free Energies -1169.202535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8779 0.6260 -0.0066 2.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0137 -162.4198 -166.7395 -2.4418 7.4179 -4.9298

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