GENERAL INFO

Title: 000052673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 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: -1076.24050769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7103 0.2851 -0.8293 1.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6891 -155.3034 -150.5510 -0.0528 3.5510 1.0124

JOB |

Energies

Energy Value Units
SCF Done: -1076.24059828 Eh
Zero-point correction 0.443358 Eh
Thermal correction to Energy 0.466151 Eh
Thermal correction to Enthalpy 0.467095 Eh
Thermal correction to Gibbs Free Energy 0.388076 Eh
Sum of electronic and zero-point Energies -1075.797240 Eh
Sum of electronic and thermal Energies -1075.774448 Eh
Sum of electronic and thermal Enthalpies -1075.773504 Eh
Sum of electronic and thermal Free Energies -1075.852523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7064 -0.2777 -0.8349 1.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9485 -155.0293 -150.6435 0.4947 -3.4163 -1.7302

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