GENERAL INFO

Title: 000147255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 N 5
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1129.57249534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9747 -1.6192 0.2190 2.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4580 -107.0877 -162.4365 12.9282 2.3685 2.7027

JOB |

Energies

Energy Value Units
SCF Done: -1129.57240884 Eh
Zero-point correction 0.508817 Eh
Thermal correction to Energy 0.537477 Eh
Thermal correction to Enthalpy 0.538421 Eh
Thermal correction to Gibbs Free Energy 0.446193 Eh
Sum of electronic and zero-point Energies -1129.063592 Eh
Sum of electronic and thermal Energies -1129.034932 Eh
Sum of electronic and thermal Enthalpies -1129.033988 Eh
Sum of electronic and thermal Free Energies -1129.126216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0732 -1.3615 -0.0011 3.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5493 -82.9068 -162.5437 30.1930 -1.0603 1.5115

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