GENERAL INFO

Title: 000117378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89578
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: -886.021591740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0845 -0.9920 -0.4510 3.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6129 -124.4399 -132.7918 -0.1323 6.0346 2.7368

JOB |

Energies

Energy Value Units
SCF Done: -886.021531824 Eh
Zero-point correction 0.412508 Eh
Thermal correction to Energy 0.433244 Eh
Thermal correction to Enthalpy 0.434189 Eh
Thermal correction to Gibbs Free Energy 0.361085 Eh
Sum of electronic and zero-point Energies -885.609024 Eh
Sum of electronic and thermal Energies -885.588287 Eh
Sum of electronic and thermal Enthalpies -885.587343 Eh
Sum of electronic and thermal Free Energies -885.660447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0859 -1.0741 -0.1699 3.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0972 -123.6237 -133.6876 1.6622 5.8833 0.0090

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