GENERAL INFO

Title: 000155369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 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: -613.613851156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1061 1.8406 0.2657 4.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3931 -81.4901 -92.3540 -8.0016 -3.0552 -2.7510

JOB |

Energies

Energy Value Units
SCF Done: -613.613824744 Eh
Zero-point correction 0.339852 Eh
Thermal correction to Energy 0.358563 Eh
Thermal correction to Enthalpy 0.359508 Eh
Thermal correction to Gibbs Free Energy 0.292360 Eh
Sum of electronic and zero-point Energies -613.273973 Eh
Sum of electronic and thermal Energies -613.255261 Eh
Sum of electronic and thermal Enthalpies -613.254317 Eh
Sum of electronic and thermal Free Energies -613.321465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0736 1.9149 0.2426 4.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0495 -81.6897 -91.7639 -8.1479 -2.6743 -3.2204

Report data Creative Commons License
This HTML file Creative Commons License