GENERAL INFO

Title: 000266924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N4O4
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: -1141.19484536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 1.7981 -0.3561 1.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4140 -132.8860 -113.7962 0.6065 -3.0721 3.0233

JOB |

Energies

Energy Value Units
SCF Done: -1141.19482252 Eh
Zero-point correction 0.363353 Eh
Thermal correction to Energy 0.390799 Eh
Thermal correction to Enthalpy 0.391743 Eh
Thermal correction to Gibbs Free Energy 0.298999 Eh
Sum of electronic and zero-point Energies -1140.831469 Eh
Sum of electronic and thermal Energies -1140.804023 Eh
Sum of electronic and thermal Enthalpies -1140.803079 Eh
Sum of electronic and thermal Free Energies -1140.895824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0943 0.1237 1.8265 1.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8159 -117.9729 -133.2496 -16.8389 -0.1152 -0.7318

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