GENERAL INFO

Title: 000058318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -962.124361161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9720 0.1325 -0.0863 1.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1246 -139.1030 -139.2226 -3.2312 -3.5957 0.4704

JOB |

Energies

Energy Value Units
SCF Done: -962.124279292 Eh
Zero-point correction 0.424971 Eh
Thermal correction to Energy 0.446962 Eh
Thermal correction to Enthalpy 0.447906 Eh
Thermal correction to Gibbs Free Energy 0.371357 Eh
Sum of electronic and zero-point Energies -961.699308 Eh
Sum of electronic and thermal Energies -961.677318 Eh
Sum of electronic and thermal Enthalpies -961.676373 Eh
Sum of electronic and thermal Free Energies -961.752922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9675 -0.1935 -0.0450 1.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5712 -139.3377 -139.2123 -2.4151 3.8768 -0.3240

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