GENERAL INFO

Title: 000036215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 10
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: -821.596052522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7965 -0.3078 -0.1314 0.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3054 -85.2701 -101.5990 -9.4922 -2.3631 3.4446

JOB |

Energies

Energy Value Units
SCF Done: -821.596011536 Eh
Zero-point correction 0.243535 Eh
Thermal correction to Energy 0.261791 Eh
Thermal correction to Enthalpy 0.262735 Eh
Thermal correction to Gibbs Free Energy 0.196452 Eh
Sum of electronic and zero-point Energies -821.352477 Eh
Sum of electronic and thermal Energies -821.334221 Eh
Sum of electronic and thermal Enthalpies -821.333277 Eh
Sum of electronic and thermal Free Energies -821.399560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7758 -0.3353 0.1799 0.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7362 -85.1818 -102.1515 9.9316 0.6175 -0.5997

Report data Creative Commons License
This HTML file Creative Commons License