GENERAL INFO

Title: 000190394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116438
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: -1124.74081587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2420 4.2560 -0.4910 6.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1581 -100.7681 -103.1683 17.9116 2.5498 4.1093

JOB |

Energies

Energy Value Units
SCF Done: -1124.74077360 Eh
Zero-point correction 0.281850 Eh
Thermal correction to Energy 0.300072 Eh
Thermal correction to Enthalpy 0.301016 Eh
Thermal correction to Gibbs Free Energy 0.230876 Eh
Sum of electronic and zero-point Energies -1124.458923 Eh
Sum of electronic and thermal Energies -1124.440701 Eh
Sum of electronic and thermal Enthalpies -1124.439757 Eh
Sum of electronic and thermal Free Energies -1124.509898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1805 2.9247 0.9765 6.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0844 -90.6382 -104.4283 -12.4218 -0.7310 -2.3771

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