GENERAL INFO

Title: 000025599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17570
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: -1027.91451024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3686 -1.3305 -0.4154 3.6456

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2219 -131.5934 -142.1846 -18.0596 10.3901 8.1461

JOB |

Energies

Energy Value Units
SCF Done: -1027.91450468 Eh
Zero-point correction 0.345881 Eh
Thermal correction to Energy 0.368629 Eh
Thermal correction to Enthalpy 0.369573 Eh
Thermal correction to Gibbs Free Energy 0.284709 Eh
Sum of electronic and zero-point Energies -1027.568623 Eh
Sum of electronic and thermal Energies -1027.545876 Eh
Sum of electronic and thermal Enthalpies -1027.544932 Eh
Sum of electronic and thermal Free Energies -1027.629796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3858 -1.3378 -0.1867 3.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9405 -129.3535 -144.5487 -16.6674 12.8667 6.2128

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