GENERAL INFO

Title: 000198993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1027.87955075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0472 0.5000 -0.4083 0.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8204 -129.7440 -134.1035 1.8785 -4.3677 -2.1078

JOB |

Energies

Energy Value Units
SCF Done: -1027.87958519 Eh
Zero-point correction 0.348090 Eh
Thermal correction to Energy 0.367338 Eh
Thermal correction to Enthalpy 0.368282 Eh
Thermal correction to Gibbs Free Energy 0.298573 Eh
Sum of electronic and zero-point Energies -1027.531495 Eh
Sum of electronic and thermal Energies -1027.512247 Eh
Sum of electronic and thermal Enthalpies -1027.511303 Eh
Sum of electronic and thermal Free Energies -1027.581013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0357 0.5186 -0.3859 0.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6673 -129.6415 -134.3507 2.0120 -4.1732 -1.8354

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