GENERAL INFO

Title: 000004923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -1161.59982198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2371 0.8288 1.8530 3.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6919 -102.2088 -100.8965 -8.9293 -11.7613 14.1778

JOB |

Energies

Energy Value Units
SCF Done: -1161.59981743 Eh
Zero-point correction 0.263896 Eh
Thermal correction to Energy 0.281731 Eh
Thermal correction to Enthalpy 0.282675 Eh
Thermal correction to Gibbs Free Energy 0.216959 Eh
Sum of electronic and zero-point Energies -1161.335922 Eh
Sum of electronic and thermal Energies -1161.318086 Eh
Sum of electronic and thermal Enthalpies -1161.317142 Eh
Sum of electronic and thermal Free Energies -1161.382858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4261 1.6925 -0.0041 3.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2862 -85.3622 -115.1110 11.5796 1.0875 3.1446

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