GENERAL INFO

Title: 000105749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 N 3 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1085.98876607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6632 -1.8542 -0.2056 4.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5181 -77.5844 -86.4860 0.3673 -2.1888 6.4433

JOB |

Energies

Energy Value Units
SCF Done: -1085.98868556 Eh
Zero-point correction 0.199870 Eh
Thermal correction to Energy 0.213115 Eh
Thermal correction to Enthalpy 0.214059 Eh
Thermal correction to Gibbs Free Energy 0.159157 Eh
Sum of electronic and zero-point Energies -1085.788815 Eh
Sum of electronic and thermal Energies -1085.775570 Eh
Sum of electronic and thermal Enthalpies -1085.774626 Eh
Sum of electronic and thermal Free Energies -1085.829528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5478 -2.9032 0.5125 5.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9093 -73.2910 -89.7923 -1.7915 -1.3906 1.5448

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