GENERAL INFO

Title: 000064596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39936
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: -833.128690382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1187 0.8323 -0.2625 0.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5294 -125.1127 -129.8340 -0.6575 1.2001 4.7669

JOB |

Energies

Energy Value Units
SCF Done: -833.128686116 Eh
Zero-point correction 0.445384 Eh
Thermal correction to Energy 0.464163 Eh
Thermal correction to Enthalpy 0.465107 Eh
Thermal correction to Gibbs Free Energy 0.397259 Eh
Sum of electronic and zero-point Energies -832.683302 Eh
Sum of electronic and thermal Energies -832.664523 Eh
Sum of electronic and thermal Enthalpies -832.663579 Eh
Sum of electronic and thermal Free Energies -832.731427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1138 -0.8413 -0.2334 0.8805

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5559 -125.5234 -129.4885 -0.8301 -1.1807 -4.9208

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