GENERAL INFO

Title: 000203369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 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: -833.091652026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7631 -0.3225 -0.1783 0.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2498 -129.4509 -125.9907 -3.9595 -1.8754 -6.0320

JOB |

Energies

Energy Value Units
SCF Done: -833.091595506 Eh
Zero-point correction 0.443384 Eh
Thermal correction to Energy 0.463209 Eh
Thermal correction to Enthalpy 0.464153 Eh
Thermal correction to Gibbs Free Energy 0.393209 Eh
Sum of electronic and zero-point Energies -832.648212 Eh
Sum of electronic and thermal Energies -832.628386 Eh
Sum of electronic and thermal Enthalpies -832.627442 Eh
Sum of electronic and thermal Free Energies -832.698387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7643 -0.3128 -0.1898 0.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4369 -129.2234 -126.2491 -3.8856 -1.8929 -6.0964

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