GENERAL INFO

Title: 000281148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25N3
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: -940.059914683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0385 1.2838 0.3299 1.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6018 -121.1924 -138.7002 2.0171 -0.0841 5.3925

JOB |

Energies

Energy Value Units
SCF Done: -940.060020846 Eh
Zero-point correction 0.404736 Eh
Thermal correction to Energy 0.426891 Eh
Thermal correction to Enthalpy 0.427836 Eh
Thermal correction to Gibbs Free Energy 0.353731 Eh
Sum of electronic and zero-point Energies -939.655285 Eh
Sum of electronic and thermal Energies -939.633129 Eh
Sum of electronic and thermal Enthalpies -939.632185 Eh
Sum of electronic and thermal Free Energies -939.706290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3733 -1.2686 0.0977 1.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3401 -122.0726 -140.0635 4.9520 -0.5950 -1.9242

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