GENERAL INFO

Title: 000258041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161285
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: -990.139586472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6104 -3.3927 -0.2002 4.2853

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5130 -64.0893 -78.1172 7.3005 0.6162 0.4459

JOB |

Energies

Energy Value Units
SCF Done: -990.139588924 Eh
Zero-point correction 0.134941 Eh
Thermal correction to Energy 0.145824 Eh
Thermal correction to Enthalpy 0.146768 Eh
Thermal correction to Gibbs Free Energy 0.097785 Eh
Sum of electronic and zero-point Energies -990.004648 Eh
Sum of electronic and thermal Energies -989.993765 Eh
Sum of electronic and thermal Enthalpies -989.992821 Eh
Sum of electronic and thermal Free Energies -990.041804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6360 3.3788 0.0019 4.2853

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2668 -64.2357 -78.1238 8.2594 0.0023 0.0048

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