GENERAL INFO

Title: 000083290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 31 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -748.553667800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6186 -0.2814 -0.9973 1.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5997 -107.4581 -108.3126 3.1990 -3.2590 -1.0515

JOB |

Energies

Energy Value Units
SCF Done: -748.553767651 Eh
Zero-point correction 0.437275 Eh
Thermal correction to Energy 0.458924 Eh
Thermal correction to Enthalpy 0.459868 Eh
Thermal correction to Gibbs Free Energy 0.385485 Eh
Sum of electronic and zero-point Energies -748.116493 Eh
Sum of electronic and thermal Energies -748.094844 Eh
Sum of electronic and thermal Enthalpies -748.093900 Eh
Sum of electronic and thermal Free Energies -748.168282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6775 0.0898 -0.9946 1.2067

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1359 -108.8750 -108.3248 1.1133 3.4211 -0.0160

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