GENERAL INFO

Title: 000037359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1
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: -869.961744321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7454 -0.3834 0.1672 0.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3138 -130.5655 -132.4132 -0.7902 -4.9450 2.6356

JOB |

Energies

Energy Value Units
SCF Done: -869.961795167 Eh
Zero-point correction 0.424643 Eh
Thermal correction to Energy 0.445930 Eh
Thermal correction to Enthalpy 0.446874 Eh
Thermal correction to Gibbs Free Energy 0.372978 Eh
Sum of electronic and zero-point Energies -869.537152 Eh
Sum of electronic and thermal Energies -869.515865 Eh
Sum of electronic and thermal Enthalpies -869.514921 Eh
Sum of electronic and thermal Free Energies -869.588817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6832 -0.4945 0.1430 0.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5046 -130.7701 -132.2706 0.8485 -5.1752 1.9753

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