GENERAL INFO

Title: 000093499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -838.578163835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5204 0.7847 -1.6932 2.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8150 -107.8252 -118.3034 -2.3014 12.3128 3.0398

JOB |

Energies

Energy Value Units
SCF Done: -838.578149058 Eh
Zero-point correction 0.327905 Eh
Thermal correction to Energy 0.345468 Eh
Thermal correction to Enthalpy 0.346412 Eh
Thermal correction to Gibbs Free Energy 0.280424 Eh
Sum of electronic and zero-point Energies -838.250244 Eh
Sum of electronic and thermal Energies -838.232681 Eh
Sum of electronic and thermal Enthalpies -838.231737 Eh
Sum of electronic and thermal Free Energies -838.297725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5235 0.9676 -1.5930 2.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1586 -108.5666 -117.7407 -3.4332 11.7022 4.0734

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