GENERAL INFO

Title: 000211437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H36N2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -929.474683003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6626 -9.5431 1.3340 10.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3928 -72.4627 -112.5345 -12.9102 4.3890 -0.9877

JOB |

Energies

Energy Value Units
SCF Done: -929.474480358 Eh
Zero-point correction 0.538287 Eh
Thermal correction to Energy 0.561243 Eh
Thermal correction to Enthalpy 0.562187 Eh
Thermal correction to Gibbs Free Energy 0.487438 Eh
Sum of electronic and zero-point Energies -928.936193 Eh
Sum of electronic and thermal Energies -928.913238 Eh
Sum of electronic and thermal Enthalpies -928.912294 Eh
Sum of electronic and thermal Free Energies -928.987043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5768 -8.8277 -2.1355 9.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6536 -86.4111 -113.4143 12.9122 0.7728 0.8685

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