GENERAL INFO

Title: 000063500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 4 O 1
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: -837.410274058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8751 1.0161 0.0478 1.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4479 -116.1438 -105.7157 3.3560 5.7531 0.6520

JOB |

Energies

Energy Value Units
SCF Done: -837.410159896 Eh
Zero-point correction 0.304936 Eh
Thermal correction to Energy 0.320662 Eh
Thermal correction to Enthalpy 0.321606 Eh
Thermal correction to Gibbs Free Energy 0.261037 Eh
Sum of electronic and zero-point Energies -837.105224 Eh
Sum of electronic and thermal Energies -837.089498 Eh
Sum of electronic and thermal Enthalpies -837.088554 Eh
Sum of electronic and thermal Free Energies -837.149123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8953 0.6709 -0.7404 1.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7398 -109.5273 -112.5199 6.2276 1.4700 5.0861

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