GENERAL INFO

Title: 000199345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -742.625200015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3547 -0.4874 -3.1584 5.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2437 -87.1335 -105.8022 5.0108 -6.6183 1.4053

JOB |

Energies

Energy Value Units
SCF Done: -742.625196056 Eh
Zero-point correction 0.328125 Eh
Thermal correction to Energy 0.345270 Eh
Thermal correction to Enthalpy 0.346214 Eh
Thermal correction to Gibbs Free Energy 0.282645 Eh
Sum of electronic and zero-point Energies -742.297071 Eh
Sum of electronic and thermal Energies -742.279926 Eh
Sum of electronic and thermal Enthalpies -742.278982 Eh
Sum of electronic and thermal Free Energies -742.342551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4721 0.2863 -3.0156 5.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2839 -88.8348 -103.9304 7.0327 -5.2820 5.0419

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