GENERAL INFO

Title: 000148649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 32 N 2
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: -1117.89743957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4160 -0.8617 0.0120 2.5651

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3940 -165.3548 -158.8721 4.3473 3.4995 4.2809

JOB |

Energies

Energy Value Units
SCF Done: -1117.89734892 Eh
Zero-point correction 0.511289 Eh
Thermal correction to Energy 0.539419 Eh
Thermal correction to Enthalpy 0.540364 Eh
Thermal correction to Gibbs Free Energy 0.451966 Eh
Sum of electronic and zero-point Energies -1117.386060 Eh
Sum of electronic and thermal Energies -1117.357930 Eh
Sum of electronic and thermal Enthalpies -1117.356985 Eh
Sum of electronic and thermal Free Energies -1117.445382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3854 0.9329 0.1396 2.5651

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6459 -162.7403 -162.3544 5.4675 -1.5733 -5.0015

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