GENERAL INFO

Title: 000045503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28188
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: -885.982038039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7394 -0.7578 -1.0941 1.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3946 -122.1844 -128.6927 -2.1989 -1.3067 -1.7998

JOB |

Energies

Energy Value Units
SCF Done: -885.981980066 Eh
Zero-point correction 0.412601 Eh
Thermal correction to Energy 0.432726 Eh
Thermal correction to Enthalpy 0.433670 Eh
Thermal correction to Gibbs Free Energy 0.363442 Eh
Sum of electronic and zero-point Energies -885.569379 Eh
Sum of electronic and thermal Energies -885.549254 Eh
Sum of electronic and thermal Enthalpies -885.548310 Eh
Sum of electronic and thermal Free Energies -885.618538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6848 -0.7197 1.1548 1.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7081 -122.4459 -129.0460 2.8537 -1.2047 1.3500

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