GENERAL INFO

Title: 000246005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9ClN2O2
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: -991.448294907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9562 -2.3336 -0.8348 5.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2499 -93.0713 -76.7317 2.2021 0.2402 0.0181

JOB |

Energies

Energy Value Units
SCF Done: -991.448261259 Eh
Zero-point correction 0.158653 Eh
Thermal correction to Energy 0.170590 Eh
Thermal correction to Enthalpy 0.171534 Eh
Thermal correction to Gibbs Free Energy 0.119420 Eh
Sum of electronic and zero-point Energies -991.289608 Eh
Sum of electronic and thermal Energies -991.277671 Eh
Sum of electronic and thermal Enthalpies -991.276727 Eh
Sum of electronic and thermal Free Energies -991.328841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7743 -2.6910 -0.8211 5.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3343 -91.5895 -76.7462 3.8846 0.0534 0.1765

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