GENERAL INFO

Title: 000286704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10ClNO5
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: -1162.76648701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2834 0.7337 0.6166 3.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1962 -76.7157 -101.6405 3.9690 -0.6107 0.6803

JOB |

Energies

Energy Value Units
SCF Done: -1162.76647519 Eh
Zero-point correction 0.173278 Eh
Thermal correction to Energy 0.188847 Eh
Thermal correction to Enthalpy 0.189791 Eh
Thermal correction to Gibbs Free Energy 0.127288 Eh
Sum of electronic and zero-point Energies -1162.593198 Eh
Sum of electronic and thermal Energies -1162.577628 Eh
Sum of electronic and thermal Enthalpies -1162.576684 Eh
Sum of electronic and thermal Free Energies -1162.639188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3962 0.3527 0.2015 3.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2856 -79.8732 -100.0992 3.2403 2.0262 -4.7049

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