GENERAL INFO

Title: 000063883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 4 O 2
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: -1026.73403072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4677 -1.1695 0.1097 3.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4032 -125.0364 -141.0732 14.2357 4.2464 -2.0645

JOB |

Energies

Energy Value Units
SCF Done: -1026.73401994 Eh
Zero-point correction 0.325714 Eh
Thermal correction to Energy 0.346258 Eh
Thermal correction to Enthalpy 0.347202 Eh
Thermal correction to Gibbs Free Energy 0.273399 Eh
Sum of electronic and zero-point Energies -1026.408306 Eh
Sum of electronic and thermal Energies -1026.387762 Eh
Sum of electronic and thermal Enthalpies -1026.386818 Eh
Sum of electronic and thermal Free Energies -1026.460621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4743 -1.0078 0.5613 3.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4127 -129.6140 -136.8336 14.2516 -1.5511 -7.2013

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