GENERAL INFO

Title: 000233448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10ClNO4
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: -1049.56707797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4471 1.1209 0.5646 1.9155

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0978 -75.4362 -81.7192 -0.6880 9.4827 -2.3126

JOB |

Energies

Energy Value Units
SCF Done: -1049.56705068 Eh
Zero-point correction 0.165118 Eh
Thermal correction to Energy 0.178858 Eh
Thermal correction to Enthalpy 0.179802 Eh
Thermal correction to Gibbs Free Energy 0.121770 Eh
Sum of electronic and zero-point Energies -1049.401933 Eh
Sum of electronic and thermal Energies -1049.388192 Eh
Sum of electronic and thermal Enthalpies -1049.387248 Eh
Sum of electronic and thermal Free Energies -1049.445281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5137 -0.7264 0.9223 1.9156

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1229 -74.5126 -80.2886 -5.5104 -6.7549 -0.8286

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