GENERAL INFO

Title: 000179518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Cl 1 N 1 O 3
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: -974.430229877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4374 3.0498 -1.0885 3.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6082 -77.1405 -72.6355 4.0704 -2.7291 4.6122

JOB |

Energies

Energy Value Units
SCF Done: -974.430212128 Eh
Zero-point correction 0.161032 Eh
Thermal correction to Energy 0.173848 Eh
Thermal correction to Enthalpy 0.174792 Eh
Thermal correction to Gibbs Free Energy 0.118595 Eh
Sum of electronic and zero-point Energies -974.269180 Eh
Sum of electronic and thermal Energies -974.256364 Eh
Sum of electronic and thermal Enthalpies -974.255420 Eh
Sum of electronic and thermal Free Energies -974.311617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6643 3.1173 -0.2521 3.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9223 -82.3926 -69.8245 5.1739 0.2831 0.8162

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