GENERAL INFO

Title: 000251653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClN2O
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: -953.111831300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2990 -0.9735 0.0001 1.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7226 -65.2412 -75.7168 7.8253 0.0016 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -953.111825248 Eh
Zero-point correction 0.137629 Eh
Thermal correction to Energy 0.147927 Eh
Thermal correction to Enthalpy 0.148871 Eh
Thermal correction to Gibbs Free Energy 0.101581 Eh
Sum of electronic and zero-point Energies -952.974196 Eh
Sum of electronic and thermal Energies -952.963898 Eh
Sum of electronic and thermal Enthalpies -952.962954 Eh
Sum of electronic and thermal Free Energies -953.010244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3792 0.9450 -0.0001 1.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5886 -63.9057 -75.7167 -5.0670 -0.0016 0.0004

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