GENERAL INFO

Title: 000186428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 N 2 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: -1107.97311360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1806 7.3155 0.3371 7.6410

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4881 -93.7697 -99.0990 -16.3029 0.4740 3.6875

JOB |

Energies

Energy Value Units
SCF Done: -1107.97313135 Eh
Zero-point correction 0.220062 Eh
Thermal correction to Energy 0.235182 Eh
Thermal correction to Enthalpy 0.236126 Eh
Thermal correction to Gibbs Free Energy 0.176028 Eh
Sum of electronic and zero-point Energies -1107.753069 Eh
Sum of electronic and thermal Energies -1107.737950 Eh
Sum of electronic and thermal Enthalpies -1107.737006 Eh
Sum of electronic and thermal Free Energies -1107.797103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2385 7.3056 -0.0698 7.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3055 -92.2325 -99.3786 -18.2255 1.4175 2.1970

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