GENERAL INFO

Title: 000216528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N6
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: -986.989513513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2724 3.2056 -1.5770 4.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6452 -138.7274 -133.6717 23.5693 -8.9138 -5.2874

JOB |

Energies

Energy Value Units
SCF Done: -986.989396349 Eh
Zero-point correction 0.351749 Eh
Thermal correction to Energy 0.370256 Eh
Thermal correction to Enthalpy 0.371201 Eh
Thermal correction to Gibbs Free Energy 0.302274 Eh
Sum of electronic and zero-point Energies -986.637648 Eh
Sum of electronic and thermal Energies -986.619140 Eh
Sum of electronic and thermal Enthalpies -986.618196 Eh
Sum of electronic and thermal Free Energies -986.687122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2841 3.3737 1.1513 4.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2051 -137.4405 -135.0454 -24.4479 -6.1102 5.9695

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