GENERAL INFO

Title: 000056147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1032.82127338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5325 -3.2248 -0.0067 7.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8512 -84.5346 -93.9787 -15.5762 -0.0561 -0.0437

JOB |

Energies

Energy Value Units
SCF Done: -1032.82126975 Eh
Zero-point correction 0.214243 Eh
Thermal correction to Energy 0.228158 Eh
Thermal correction to Enthalpy 0.229102 Eh
Thermal correction to Gibbs Free Energy 0.172144 Eh
Sum of electronic and zero-point Energies -1032.607027 Eh
Sum of electronic and thermal Energies -1032.593112 Eh
Sum of electronic and thermal Enthalpies -1032.592168 Eh
Sum of electronic and thermal Free Energies -1032.649126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5136 3.2626 0.0083 7.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2999 -84.8256 -93.9786 16.0031 0.0557 -0.0402

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