GENERAL INFO

Title: 000251826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H26N10
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: -981.007322182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0088 3.8711 0.0037 3.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0553 -100.8762 -128.5222 -0.0376 -18.3754 -0.0310

JOB |

Energies

Energy Value Units
SCF Done: -981.007356680 Eh
Zero-point correction 0.404762 Eh
Thermal correction to Energy 0.429052 Eh
Thermal correction to Enthalpy 0.429996 Eh
Thermal correction to Gibbs Free Energy 0.351063 Eh
Sum of electronic and zero-point Energies -980.602595 Eh
Sum of electronic and thermal Energies -980.578304 Eh
Sum of electronic and thermal Enthalpies -980.577360 Eh
Sum of electronic and thermal Free Energies -980.656294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 3.8710 0.0022 3.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3864 -100.4417 -129.1916 0.0045 -18.2443 0.0025

Report data Creative Commons License
This HTML file Creative Commons License