GENERAL INFO

Title: 000162969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -985.735001266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8935 0.7059 -1.6583 9.0742

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3560 -125.1859 -131.1687 10.3549 -5.2036 -2.0199

JOB |

Energies

Energy Value Units
SCF Done: -985.735027878 Eh
Zero-point correction 0.324850 Eh
Thermal correction to Energy 0.345511 Eh
Thermal correction to Enthalpy 0.346455 Eh
Thermal correction to Gibbs Free Energy 0.271801 Eh
Sum of electronic and zero-point Energies -985.410178 Eh
Sum of electronic and thermal Energies -985.389517 Eh
Sum of electronic and thermal Enthalpies -985.388573 Eh
Sum of electronic and thermal Free Energies -985.463227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8587 -1.0768 -1.6477 9.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2289 -124.3659 -131.4971 11.1605 1.2412 -0.0993

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