GENERAL INFO

Title: 000020204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -871.142692103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9078 0.3211 -0.2365 0.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8687 -130.4210 -131.6107 3.1919 4.4148 -3.0169

JOB |

Energies

Energy Value Units
SCF Done: -871.142714521 Eh
Zero-point correction 0.444356 Eh
Thermal correction to Energy 0.467076 Eh
Thermal correction to Enthalpy 0.468021 Eh
Thermal correction to Gibbs Free Energy 0.390585 Eh
Sum of electronic and zero-point Energies -870.698358 Eh
Sum of electronic and thermal Energies -870.675638 Eh
Sum of electronic and thermal Enthalpies -870.674694 Eh
Sum of electronic and thermal Free Energies -870.752129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8565 0.4641 0.1873 0.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2573 -129.3178 -131.4476 -2.4081 4.8098 2.1562

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