GENERAL INFO

Title: 000129380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 6
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -833.908457972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4067 -0.3468 -2.4299 5.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2027 -87.3969 -103.6900 3.0330 -3.0171 -10.3930

JOB |

Energies

Energy Value Units
SCF Done: -833.908504603 Eh
Zero-point correction 0.309985 Eh
Thermal correction to Energy 0.331389 Eh
Thermal correction to Enthalpy 0.332333 Eh
Thermal correction to Gibbs Free Energy 0.255914 Eh
Sum of electronic and zero-point Energies -833.598520 Eh
Sum of electronic and thermal Energies -833.577116 Eh
Sum of electronic and thermal Enthalpies -833.576171 Eh
Sum of electronic and thermal Free Energies -833.652590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1528 1.3121 2.0570 5.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5322 -80.4031 -108.9258 -6.8550 -0.0583 0.2411

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