GENERAL INFO

Title: 000263663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7ClN2O
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: -1029.22084781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1656 0.2221 0.2538 0.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1463 -92.0258 -92.5872 6.0565 6.3043 -1.3250

JOB |

Energies

Energy Value Units
SCF Done: -1029.22085844 Eh
Zero-point correction 0.147325 Eh
Thermal correction to Energy 0.160006 Eh
Thermal correction to Enthalpy 0.160950 Eh
Thermal correction to Gibbs Free Energy 0.106854 Eh
Sum of electronic and zero-point Energies -1029.073533 Eh
Sum of electronic and thermal Energies -1029.060852 Eh
Sum of electronic and thermal Enthalpies -1029.059908 Eh
Sum of electronic and thermal Free Energies -1029.114004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1562 -0.3420 0.0022 0.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5090 -94.1406 -90.9672 8.1819 0.0175 -0.0708

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