GENERAL INFO

Title: 000103367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 35 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: -836.698814643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5674 -0.8916 3.8338 4.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0254 -132.0238 -139.3667 6.2507 -25.5536 2.6176

JOB |

Energies

Energy Value Units
SCF Done: -836.698459714 Eh
Zero-point correction 0.507108 Eh
Thermal correction to Energy 0.529144 Eh
Thermal correction to Enthalpy 0.530088 Eh
Thermal correction to Gibbs Free Energy 0.454410 Eh
Sum of electronic and zero-point Energies -836.191351 Eh
Sum of electronic and thermal Energies -836.169316 Eh
Sum of electronic and thermal Enthalpies -836.168372 Eh
Sum of electronic and thermal Free Energies -836.244050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5179 0.3459 -3.9401 4.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0426 -131.5123 -140.7504 -2.8168 27.2054 1.9121

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