GENERAL INFO

Title: 000218337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2
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: -963.293579110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7995 -0.4397 -0.0246 0.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0454 -144.8214 -139.0877 6.0714 3.0287 -1.4686

JOB |

Energies

Energy Value Units
SCF Done: -963.293726154 Eh
Zero-point correction 0.450048 Eh
Thermal correction to Energy 0.471013 Eh
Thermal correction to Enthalpy 0.471957 Eh
Thermal correction to Gibbs Free Energy 0.398698 Eh
Sum of electronic and zero-point Energies -962.843678 Eh
Sum of electronic and thermal Energies -962.822714 Eh
Sum of electronic and thermal Enthalpies -962.821769 Eh
Sum of electronic and thermal Free Energies -962.895028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8353 -0.3552 0.1003 0.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8067 -142.6478 -139.7542 -5.4759 5.3681 2.1682

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