GENERAL INFO

Title: 000224736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25N3
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: -978.171782264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2513 1.0185 0.0393 8.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4677 -136.6168 -140.4516 3.2734 -0.4381 -2.9238

JOB |

Energies

Energy Value Units
SCF Done: -978.171739667 Eh
Zero-point correction 0.410970 Eh
Thermal correction to Energy 0.433569 Eh
Thermal correction to Enthalpy 0.434513 Eh
Thermal correction to Gibbs Free Energy 0.357421 Eh
Sum of electronic and zero-point Energies -977.760770 Eh
Sum of electronic and thermal Energies -977.738171 Eh
Sum of electronic and thermal Enthalpies -977.737227 Eh
Sum of electronic and thermal Free Energies -977.814319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2786 0.7664 -0.0622 8.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5026 -135.9696 -141.2463 -3.4062 -0.0052 2.2543

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