GENERAL INFO

Title: 000002760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 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: -1115.49661407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2417 -0.5810 -0.3795 2.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2121 -159.0118 -157.2553 3.8177 3.9429 0.6968

JOB |

Energies

Energy Value Units
SCF Done: -1115.49662539 Eh
Zero-point correction 0.470436 Eh
Thermal correction to Energy 0.495082 Eh
Thermal correction to Enthalpy 0.496026 Eh
Thermal correction to Gibbs Free Energy 0.411810 Eh
Sum of electronic and zero-point Energies -1115.026190 Eh
Sum of electronic and thermal Energies -1115.001543 Eh
Sum of electronic and thermal Enthalpies -1115.000599 Eh
Sum of electronic and thermal Free Energies -1115.084816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2577 -0.5517 -0.3237 2.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8147 -159.1279 -157.4187 4.2189 3.9008 0.6478

Report data Creative Commons License
This HTML file Creative Commons License