GENERAL INFO

Title: 000229807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11ClN2O2
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: -992.651356652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2757 -0.7777 1.5441 2.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5372 -91.9946 -76.3692 7.8044 -9.6617 0.4940

JOB |

Energies

Energy Value Units
SCF Done: -992.651355050 Eh
Zero-point correction 0.181567 Eh
Thermal correction to Energy 0.193954 Eh
Thermal correction to Enthalpy 0.194898 Eh
Thermal correction to Gibbs Free Energy 0.140377 Eh
Sum of electronic and zero-point Energies -992.469788 Eh
Sum of electronic and thermal Energies -992.457401 Eh
Sum of electronic and thermal Enthalpies -992.456457 Eh
Sum of electronic and thermal Free Energies -992.510978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1925 -0.6605 1.7103 2.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8503 -91.8420 -75.3002 6.7466 -8.7283 1.2794

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