GENERAL INFO

Title: 000269120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N4O2
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: -1026.68466912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3972 -4.2783 -1.3278 5.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2898 -139.8259 -134.6293 -0.5153 -4.0106 4.3025

JOB |

Energies

Energy Value Units
SCF Done: -1026.68455609 Eh
Zero-point correction 0.325551 Eh
Thermal correction to Energy 0.344294 Eh
Thermal correction to Enthalpy 0.345238 Eh
Thermal correction to Gibbs Free Energy 0.276002 Eh
Sum of electronic and zero-point Energies -1026.359005 Eh
Sum of electronic and thermal Energies -1026.340262 Eh
Sum of electronic and thermal Enthalpies -1026.339318 Eh
Sum of electronic and thermal Free Energies -1026.408554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4149 -4.4267 0.5962 5.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9721 -139.3446 -136.5398 2.7327 -2.7044 -4.8972

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