GENERAL INFO

Title: 000234841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H21N3
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: -519.071092463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5528 -0.2162 -2.5871 3.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2570 -76.2800 -80.9101 -1.3179 2.8682 0.9898

JOB |

Energies

Energy Value Units
SCF Done: -519.071089926 Eh
Zero-point correction 0.295602 Eh
Thermal correction to Energy 0.311230 Eh
Thermal correction to Enthalpy 0.312174 Eh
Thermal correction to Gibbs Free Energy 0.252860 Eh
Sum of electronic and zero-point Energies -518.775488 Eh
Sum of electronic and thermal Energies -518.759860 Eh
Sum of electronic and thermal Enthalpies -518.758916 Eh
Sum of electronic and thermal Free Energies -518.818230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2436 0.6596 -2.6779 3.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9187 -77.3430 -80.2669 -1.5958 1.1543 2.2234

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