GENERAL INFO

Title: 000156809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -989.843528032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4793 -3.8032 0.5005 5.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9182 -125.7036 -132.2167 8.9533 -1.1674 2.7207

JOB |

Energies

Energy Value Units
SCF Done: -989.843462318 Eh
Zero-point correction 0.337602 Eh
Thermal correction to Energy 0.359950 Eh
Thermal correction to Enthalpy 0.360894 Eh
Thermal correction to Gibbs Free Energy 0.284915 Eh
Sum of electronic and zero-point Energies -989.505861 Eh
Sum of electronic and thermal Energies -989.483513 Eh
Sum of electronic and thermal Enthalpies -989.482569 Eh
Sum of electronic and thermal Free Energies -989.558548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1566 4.0841 -0.4225 5.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4492 -124.8413 -131.7232 -9.5889 1.7967 2.5468

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