GENERAL INFO

Title: 000225232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N4O2
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: -915.013836512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9864 0.7297 -1.1742 5.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2373 -123.8602 -119.7655 1.1841 0.8566 -1.3456

JOB |

Energies

Energy Value Units
SCF Done: -915.013860607 Eh
Zero-point correction 0.350811 Eh
Thermal correction to Energy 0.372652 Eh
Thermal correction to Enthalpy 0.373596 Eh
Thermal correction to Gibbs Free Energy 0.298230 Eh
Sum of electronic and zero-point Energies -914.663050 Eh
Sum of electronic and thermal Energies -914.641209 Eh
Sum of electronic and thermal Enthalpies -914.640265 Eh
Sum of electronic and thermal Free Energies -914.715631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9795 -0.8280 -1.1386 5.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7586 -123.7088 -119.8685 0.8902 -0.9820 1.5644

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