GENERAL INFO

Title: 000137258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 4
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: -611.157236815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0002 -0.0078 0.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5330 -85.3763 -86.7070 -0.0159 0.0359 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -611.157236787 Eh
Zero-point correction 0.297466 Eh
Thermal correction to Energy 0.312605 Eh
Thermal correction to Enthalpy 0.313549 Eh
Thermal correction to Gibbs Free Energy 0.256719 Eh
Sum of electronic and zero-point Energies -610.859771 Eh
Sum of electronic and thermal Energies -610.844632 Eh
Sum of electronic and thermal Enthalpies -610.843687 Eh
Sum of electronic and thermal Free Energies -610.900518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0002 -0.0078 0.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5329 -85.3763 -86.7071 -0.0098 0.0022 0.0017

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