GENERAL INFO

Title: 000120991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1123.94090477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2051 3.5819 0.1232 4.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5277 -100.2254 -91.8095 -9.0728 0.1015 2.4135

JOB |

Energies

Energy Value Units
SCF Done: -1123.94089496 Eh
Zero-point correction 0.208955 Eh
Thermal correction to Energy 0.223157 Eh
Thermal correction to Enthalpy 0.224101 Eh
Thermal correction to Gibbs Free Energy 0.165661 Eh
Sum of electronic and zero-point Energies -1123.731940 Eh
Sum of electronic and thermal Energies -1123.717738 Eh
Sum of electronic and thermal Enthalpies -1123.716793 Eh
Sum of electronic and thermal Free Energies -1123.775234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2865 -3.5111 0.3878 4.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9863 -97.4869 -92.6470 8.4065 -1.5378 3.4479

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