GENERAL INFO

Title: 000213266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31N
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: -910.424369599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0591 0.1727 -0.6055 1.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1007 -135.6369 -140.0632 1.8949 4.3084 -3.6724

JOB |

Energies

Energy Value Units
SCF Done: -910.424411643 Eh
Zero-point correction 0.475856 Eh
Thermal correction to Energy 0.498514 Eh
Thermal correction to Enthalpy 0.499458 Eh
Thermal correction to Gibbs Free Energy 0.421748 Eh
Sum of electronic and zero-point Energies -909.948556 Eh
Sum of electronic and thermal Energies -909.925898 Eh
Sum of electronic and thermal Enthalpies -909.924954 Eh
Sum of electronic and thermal Free Energies -910.002664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0362 0.2826 0.6038 1.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7858 -135.3466 -139.9527 -1.7763 4.7341 3.1256

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