GENERAL INFO

Title: 000044988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -910.859540523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9692 3.7437 -0.0719 4.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4095 -104.3983 -130.2297 -2.4697 -3.9458 -3.4812

JOB |

Energies

Energy Value Units
SCF Done: -910.859523229 Eh
Zero-point correction 0.335320 Eh
Thermal correction to Energy 0.355714 Eh
Thermal correction to Enthalpy 0.356658 Eh
Thermal correction to Gibbs Free Energy 0.282093 Eh
Sum of electronic and zero-point Energies -910.524203 Eh
Sum of electronic and thermal Energies -910.503810 Eh
Sum of electronic and thermal Enthalpies -910.502865 Eh
Sum of electronic and thermal Free Energies -910.577430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7456 -3.9075 0.1584 4.7783

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6688 -104.5841 -130.3659 2.8759 3.7614 -3.1920

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