GENERAL INFO

Title: 000249010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150132
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: -991.419745581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6932 1.9042 -1.0482 7.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5376 -80.0590 -77.2645 7.6503 -1.4437 1.3631

JOB |

Energies

Energy Value Units
SCF Done: -991.419786131 Eh
Zero-point correction 0.157319 Eh
Thermal correction to Energy 0.169431 Eh
Thermal correction to Enthalpy 0.170375 Eh
Thermal correction to Gibbs Free Energy 0.117466 Eh
Sum of electronic and zero-point Energies -991.262467 Eh
Sum of electronic and thermal Energies -991.250356 Eh
Sum of electronic and thermal Enthalpies -991.249411 Eh
Sum of electronic and thermal Free Energies -991.302320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6641 2.1647 -0.6546 7.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0758 -80.6859 -76.8837 7.2923 0.1430 0.6964

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