GENERAL INFO

Title: 000213208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N4
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: -609.997891234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8154 -4.5364 -1.4416 7.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9777 -88.0247 -84.4234 -11.6607 -4.2277 -0.7274

JOB |

Energies

Energy Value Units
SCF Done: -609.997856429 Eh
Zero-point correction 0.274883 Eh
Thermal correction to Energy 0.288699 Eh
Thermal correction to Enthalpy 0.289643 Eh
Thermal correction to Gibbs Free Energy 0.234964 Eh
Sum of electronic and zero-point Energies -609.722973 Eh
Sum of electronic and thermal Energies -609.709157 Eh
Sum of electronic and thermal Enthalpies -609.708213 Eh
Sum of electronic and thermal Free Energies -609.762892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6318 4.7796 1.3826 7.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7143 -89.4160 -84.4033 13.2936 4.2843 -0.9191

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