GENERAL INFO

Title: 000225264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H27N5
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: -746.252759404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5002 -1.3192 -0.2999 1.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4424 -87.4948 -107.2408 5.5217 -2.1384 8.8347

JOB |

Energies

Energy Value Units
SCF Done: -746.252789062 Eh
Zero-point correction 0.389624 Eh
Thermal correction to Energy 0.411518 Eh
Thermal correction to Enthalpy 0.412462 Eh
Thermal correction to Gibbs Free Energy 0.335765 Eh
Sum of electronic and zero-point Energies -745.863165 Eh
Sum of electronic and thermal Energies -745.841271 Eh
Sum of electronic and thermal Enthalpies -745.840327 Eh
Sum of electronic and thermal Free Energies -745.917024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4833 1.3495 -0.1606 1.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4217 -85.7684 -108.8790 5.1423 2.7011 -6.6947

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