GENERAL INFO

Title: 000059014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 3
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: -670.120666003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8496 0.2714 -0.7684 2.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4409 -74.6799 -101.8418 6.4380 0.3298 1.0291

JOB |

Energies

Energy Value Units
SCF Done: -670.120685301 Eh
Zero-point correction 0.298279 Eh
Thermal correction to Energy 0.315036 Eh
Thermal correction to Enthalpy 0.315980 Eh
Thermal correction to Gibbs Free Energy 0.253645 Eh
Sum of electronic and zero-point Energies -669.822407 Eh
Sum of electronic and thermal Energies -669.805650 Eh
Sum of electronic and thermal Enthalpies -669.804705 Eh
Sum of electronic and thermal Free Energies -669.867040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8712 -0.2843 0.7090 2.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4033 -74.6842 -101.8420 -6.1483 -0.6812 1.4490

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