GENERAL INFO

Title: 000025391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -885.971470259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6406 -0.0604 0.3811 0.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1751 -121.5699 -130.2804 0.1237 -5.3049 2.5081

JOB |

Energies

Energy Value Units
SCF Done: -885.971371936 Eh
Zero-point correction 0.410328 Eh
Thermal correction to Energy 0.432035 Eh
Thermal correction to Enthalpy 0.432979 Eh
Thermal correction to Gibbs Free Energy 0.357683 Eh
Sum of electronic and zero-point Energies -885.561044 Eh
Sum of electronic and thermal Energies -885.539337 Eh
Sum of electronic and thermal Enthalpies -885.538393 Eh
Sum of electronic and thermal Free Energies -885.613688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6276 -0.0212 -0.4065 0.7481

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4363 -121.5986 -130.7723 1.1590 5.4618 1.6571

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