GENERAL INFO

Title: 000049793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33158
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: -885.974342709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1851 0.0410 -3.3706 4.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2861 -125.9658 -140.9625 1.9670 6.1906 2.2496

JOB |

Energies

Energy Value Units
SCF Done: -885.974339956 Eh
Zero-point correction 0.409016 Eh
Thermal correction to Energy 0.431751 Eh
Thermal correction to Enthalpy 0.432696 Eh
Thermal correction to Gibbs Free Energy 0.355411 Eh
Sum of electronic and zero-point Energies -885.565324 Eh
Sum of electronic and thermal Energies -885.542589 Eh
Sum of electronic and thermal Enthalpies -885.541644 Eh
Sum of electronic and thermal Free Energies -885.618929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2136 0.2346 -3.3443 4.0174

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3164 -125.6481 -141.4565 2.4403 -4.9460 -1.1690

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