GENERAL INFO

Title: 000015950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 Cl 1 N 5
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: -1124.73883480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6482 -5.4910 0.3203 5.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1911 -112.3300 -104.6051 6.5079 0.2085 1.1206

JOB |

Energies

Energy Value Units
SCF Done: -1124.73883255 Eh
Zero-point correction 0.280889 Eh
Thermal correction to Energy 0.299038 Eh
Thermal correction to Enthalpy 0.299982 Eh
Thermal correction to Gibbs Free Energy 0.233381 Eh
Sum of electronic and zero-point Energies -1124.457943 Eh
Sum of electronic and thermal Energies -1124.439794 Eh
Sum of electronic and thermal Enthalpies -1124.438850 Eh
Sum of electronic and thermal Free Energies -1124.505452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2667 -5.2691 0.2425 5.7411

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6833 -108.7561 -104.5889 8.4568 -0.0474 0.9471

Report data Creative Commons License
This HTML file Creative Commons License