GENERAL INFO

Title: 000051714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32162
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: -612.423351957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8566 -1.4482 1.5256 2.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7203 -85.5545 -87.4401 -3.5626 6.0583 -2.7499

JOB |

Energies

Energy Value Units
SCF Done: -612.423307354 Eh
Zero-point correction 0.320488 Eh
Thermal correction to Energy 0.335902 Eh
Thermal correction to Enthalpy 0.336846 Eh
Thermal correction to Gibbs Free Energy 0.278528 Eh
Sum of electronic and zero-point Energies -612.102819 Eh
Sum of electronic and thermal Energies -612.087405 Eh
Sum of electronic and thermal Enthalpies -612.086461 Eh
Sum of electronic and thermal Free Energies -612.144779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9535 -1.5916 -1.2336 2.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0349 -85.1232 -88.6448 4.3591 4.0158 2.2530

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