GENERAL INFO

Title: 000026512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 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: -574.363142803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7365 1.5184 1.1114 2.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7765 -81.0302 -83.3673 -4.7954 -5.1176 3.6691

JOB |

Energies

Energy Value Units
SCF Done: -574.363111205 Eh
Zero-point correction 0.311665 Eh
Thermal correction to Energy 0.328993 Eh
Thermal correction to Enthalpy 0.329937 Eh
Thermal correction to Gibbs Free Energy 0.265329 Eh
Sum of electronic and zero-point Energies -574.051446 Eh
Sum of electronic and thermal Energies -574.034119 Eh
Sum of electronic and thermal Enthalpies -574.033174 Eh
Sum of electronic and thermal Free Energies -574.097782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7930 1.6037 0.8772 2.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1514 -80.5375 -84.3656 -5.2362 -3.8886 3.1223

Report data Creative Commons License
This HTML file Creative Commons License