GENERAL INFO

Title: 000275565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN2O2
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: -1105.62048194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6829 1.7194 0.0655 4.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2002 -106.3808 -93.8975 -9.0653 4.8393 6.4990

JOB |

Energies

Energy Value Units
SCF Done: -1105.62048250 Eh
Zero-point correction 0.176762 Eh
Thermal correction to Energy 0.189769 Eh
Thermal correction to Enthalpy 0.190713 Eh
Thermal correction to Gibbs Free Energy 0.135383 Eh
Sum of electronic and zero-point Energies -1105.443720 Eh
Sum of electronic and thermal Energies -1105.430713 Eh
Sum of electronic and thermal Enthalpies -1105.429769 Eh
Sum of electronic and thermal Free Energies -1105.485100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5961 -1.8879 0.1697 4.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4408 -104.7910 -94.2964 -9.8968 -4.8828 -6.8270

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