GENERAL INFO

Title: 000216896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClN2O2
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: -1182.85673024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1978 -2.2486 0.2079 2.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6788 -109.8984 -108.6732 -0.4091 0.4778 0.0182

JOB |

Energies

Energy Value Units
SCF Done: -1182.85672728 Eh
Zero-point correction 0.208200 Eh
Thermal correction to Energy 0.223653 Eh
Thermal correction to Enthalpy 0.224597 Eh
Thermal correction to Gibbs Free Energy 0.162327 Eh
Sum of electronic and zero-point Energies -1182.648527 Eh
Sum of electronic and thermal Energies -1182.633074 Eh
Sum of electronic and thermal Enthalpies -1182.632130 Eh
Sum of electronic and thermal Free Energies -1182.694401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0337 2.3217 0.2752 2.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1365 -109.2704 -108.4820 1.0620 1.8527 0.4346

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