GENERAL INFO

Title: 000279641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2
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: -924.035183311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6142 0.9777 -3.4963 4.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1001 -145.8183 -138.6877 6.5497 -1.9665 3.1899

JOB |

Energies

Energy Value Units
SCF Done: -924.035168800 Eh
Zero-point correction 0.414205 Eh
Thermal correction to Energy 0.438164 Eh
Thermal correction to Enthalpy 0.439108 Eh
Thermal correction to Gibbs Free Energy 0.360128 Eh
Sum of electronic and zero-point Energies -923.620964 Eh
Sum of electronic and thermal Energies -923.597005 Eh
Sum of electronic and thermal Enthalpies -923.596061 Eh
Sum of electronic and thermal Free Energies -923.675041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6237 0.8607 -3.5201 4.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5751 -145.6765 -139.0787 6.3120 -2.7711 3.5151

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