GENERAL INFO

Title: 000268692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N2
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: -885.993935426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2640 1.1624 -0.7558 2.6548

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9537 -126.0603 -137.0900 3.0101 -2.9804 -0.0278

JOB |

Energies

Energy Value Units
SCF Done: -885.993956917 Eh
Zero-point correction 0.411735 Eh
Thermal correction to Energy 0.432977 Eh
Thermal correction to Enthalpy 0.433922 Eh
Thermal correction to Gibbs Free Energy 0.360728 Eh
Sum of electronic and zero-point Energies -885.582222 Eh
Sum of electronic and thermal Energies -885.560980 Eh
Sum of electronic and thermal Enthalpies -885.560035 Eh
Sum of electronic and thermal Free Energies -885.633229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3055 -1.0778 0.7559 2.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7406 -126.4741 -137.0434 -2.4581 2.8849 0.3946

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