GENERAL INFO

Title: 000132882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1076.71075562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9045 -0.7470 1.2166 2.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5404 -124.4857 -154.5983 0.9048 -0.8282 -3.6702

JOB |

Energies

Energy Value Units
SCF Done: -1076.71085724 Eh
Zero-point correction 0.455285 Eh
Thermal correction to Energy 0.479534 Eh
Thermal correction to Enthalpy 0.480478 Eh
Thermal correction to Gibbs Free Energy 0.402054 Eh
Sum of electronic and zero-point Energies -1076.255572 Eh
Sum of electronic and thermal Energies -1076.231324 Eh
Sum of electronic and thermal Enthalpies -1076.230379 Eh
Sum of electronic and thermal Free Energies -1076.308803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8404 -0.8681 0.8335 2.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9764 -123.7235 -155.0935 5.6478 -1.9752 0.8464

Report data Creative Commons License
This HTML file Creative Commons License