GENERAL INFO

Title: 000014131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -612.435699829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6496 1.6965 -1.2190 4.2052

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6609 -88.3562 -85.4782 -8.1072 5.6489 -2.0484

JOB |

Energies

Energy Value Units
SCF Done: -612.435712277 Eh
Zero-point correction 0.319143 Eh
Thermal correction to Energy 0.335305 Eh
Thermal correction to Enthalpy 0.336249 Eh
Thermal correction to Gibbs Free Energy 0.275422 Eh
Sum of electronic and zero-point Energies -612.116569 Eh
Sum of electronic and thermal Energies -612.100408 Eh
Sum of electronic and thermal Enthalpies -612.099463 Eh
Sum of electronic and thermal Free Energies -612.160290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6491 1.6206 1.3196 4.2052

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7460 -88.7231 -85.2619 7.5659 6.0539 1.9267

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