GENERAL INFO

Title: 000292965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7ClN2O2
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: -990.131063187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3061 0.9086 -0.0341 8.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0709 -71.0192 -78.8581 -5.7778 0.7025 -1.6457

JOB |

Energies

Energy Value Units
SCF Done: -990.131019120 Eh
Zero-point correction 0.133960 Eh
Thermal correction to Energy 0.145493 Eh
Thermal correction to Enthalpy 0.146437 Eh
Thermal correction to Gibbs Free Energy 0.095856 Eh
Sum of electronic and zero-point Energies -989.997059 Eh
Sum of electronic and thermal Energies -989.985527 Eh
Sum of electronic and thermal Enthalpies -989.984582 Eh
Sum of electronic and thermal Free Energies -990.035163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3459 -0.3972 0.0379 8.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6698 -73.0727 -78.8599 7.8310 1.0569 1.5111

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