GENERAL INFO

Title: 000029808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -959.698294098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9819 3.7224 0.5993 4.2595

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1128 -141.4690 -142.6695 -7.0450 -0.8240 2.4790

JOB |

Energies

Energy Value Units
SCF Done: -959.698277336 Eh
Zero-point correction 0.462437 Eh
Thermal correction to Energy 0.485661 Eh
Thermal correction to Enthalpy 0.486605 Eh
Thermal correction to Gibbs Free Energy 0.408505 Eh
Sum of electronic and zero-point Energies -959.235841 Eh
Sum of electronic and thermal Energies -959.212616 Eh
Sum of electronic and thermal Enthalpies -959.211672 Eh
Sum of electronic and thermal Free Energies -959.289772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2358 3.5998 -0.4354 4.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7326 -140.8420 -142.9103 8.4196 -0.2091 -2.3529

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