GENERAL INFO

Title: 000037427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -940.529215579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0059 1.8863 0.2149 1.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1737 -102.4828 -141.2606 -0.0219 0.8706 2.9333

JOB |

Energies

Energy Value Units
SCF Done: -940.529217907 Eh
Zero-point correction 0.420064 Eh
Thermal correction to Energy 0.443099 Eh
Thermal correction to Enthalpy 0.444044 Eh
Thermal correction to Gibbs Free Energy 0.367840 Eh
Sum of electronic and zero-point Energies -940.109154 Eh
Sum of electronic and thermal Energies -940.086118 Eh
Sum of electronic and thermal Enthalpies -940.085174 Eh
Sum of electronic and thermal Free Energies -940.161378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 1.1928 -0.1756 1.2056

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1672 -102.9551 -141.2424 -0.0077 0.0035 -3.0734

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