GENERAL INFO

Title: 000068269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -801.489375125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8219 -0.4201 -0.0716 0.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8425 -100.4565 -114.2155 -0.6283 -2.6002 -4.2698

JOB |

Energies

Energy Value Units
SCF Done: -801.489393164 Eh
Zero-point correction 0.326468 Eh
Thermal correction to Energy 0.344806 Eh
Thermal correction to Enthalpy 0.345750 Eh
Thermal correction to Gibbs Free Energy 0.276886 Eh
Sum of electronic and zero-point Energies -801.162925 Eh
Sum of electronic and thermal Energies -801.144587 Eh
Sum of electronic and thermal Enthalpies -801.143643 Eh
Sum of electronic and thermal Free Energies -801.212507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8624 0.2997 -0.1549 0.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2568 -100.6009 -113.9341 -1.8113 2.6445 4.2226

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