GENERAL INFO

Title: 000260592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N4O
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: -837.393820837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3194 6.3559 -0.6888 8.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3068 -129.7050 -112.1521 12.0407 1.6485 0.3831

JOB |

Energies

Energy Value Units
SCF Done: -837.393824765 Eh
Zero-point correction 0.304813 Eh
Thermal correction to Energy 0.321420 Eh
Thermal correction to Enthalpy 0.322364 Eh
Thermal correction to Gibbs Free Energy 0.258823 Eh
Sum of electronic and zero-point Energies -837.089012 Eh
Sum of electronic and thermal Energies -837.072405 Eh
Sum of electronic and thermal Enthalpies -837.071461 Eh
Sum of electronic and thermal Free Energies -837.135001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5573 -6.1302 -0.8405 8.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0019 -128.3270 -112.1219 13.9995 -1.5642 -0.8819

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