GENERAL INFO

Title: 000265602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N4O2
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: -913.818057734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0972 -0.3947 0.0815 5.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5904 -123.8198 -117.8088 2.3094 0.2824 -0.2580

JOB |

Energies

Energy Value Units
SCF Done: -913.818070339 Eh
Zero-point correction 0.332817 Eh
Thermal correction to Energy 0.351830 Eh
Thermal correction to Enthalpy 0.352774 Eh
Thermal correction to Gibbs Free Energy 0.284674 Eh
Sum of electronic and zero-point Energies -913.485253 Eh
Sum of electronic and thermal Energies -913.466241 Eh
Sum of electronic and thermal Enthalpies -913.465296 Eh
Sum of electronic and thermal Free Energies -913.533397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0954 -0.4028 0.1242 5.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4565 -123.7794 -117.8270 2.3061 0.0136 0.4219

Report data Creative Commons License
This HTML file Creative Commons License