GENERAL INFO

Title: 000104030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 3 O 2
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: -1162.00322577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4921 0.3217 -2.0262 4.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0173 -96.2403 -96.0973 1.6287 5.2599 0.9397

JOB |

Energies

Energy Value Units
SCF Done: -1162.00321878 Eh
Zero-point correction 0.209878 Eh
Thermal correction to Energy 0.226543 Eh
Thermal correction to Enthalpy 0.227487 Eh
Thermal correction to Gibbs Free Energy 0.162363 Eh
Sum of electronic and zero-point Energies -1161.793341 Eh
Sum of electronic and thermal Energies -1161.776676 Eh
Sum of electronic and thermal Enthalpies -1161.775732 Eh
Sum of electronic and thermal Free Energies -1161.840856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4609 2.0989 0.1400 4.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0572 -95.6819 -95.7980 5.5176 1.2139 1.3038

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