GENERAL INFO

Title: 000029802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 4
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: -920.439212087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1588 3.7535 2.3498 5.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6896 -133.2041 -135.2455 -0.2402 0.6299 -2.4586

JOB |

Energies

Energy Value Units
SCF Done: -920.439222817 Eh
Zero-point correction 0.433836 Eh
Thermal correction to Energy 0.456376 Eh
Thermal correction to Enthalpy 0.457320 Eh
Thermal correction to Gibbs Free Energy 0.377643 Eh
Sum of electronic and zero-point Energies -920.005387 Eh
Sum of electronic and thermal Energies -919.982847 Eh
Sum of electronic and thermal Enthalpies -919.981903 Eh
Sum of electronic and thermal Free Energies -920.061580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4299 4.6812 -2.3715 5.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1189 -133.8897 -135.3943 1.2524 0.0417 3.0504

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