GENERAL INFO

Title: 000200938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119833
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: -612.415391913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9738 1.0099 -0.8867 2.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3049 -87.7918 -86.0441 4.5522 -4.2834 -1.8681

JOB |

Energies

Energy Value Units
SCF Done: -612.415391304 Eh
Zero-point correction 0.320799 Eh
Thermal correction to Energy 0.336998 Eh
Thermal correction to Enthalpy 0.337942 Eh
Thermal correction to Gibbs Free Energy 0.276073 Eh
Sum of electronic and zero-point Energies -612.094593 Eh
Sum of electronic and thermal Energies -612.078394 Eh
Sum of electronic and thermal Enthalpies -612.077449 Eh
Sum of electronic and thermal Free Energies -612.139318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9202 0.3824 1.3655 2.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8757 -89.0264 -84.3790 -1.4082 -6.8049 0.0207

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