GENERAL INFO

Title: 000258148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7ClN2O
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: -991.200048770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5707 -0.3271 0.0000 1.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2462 -77.9842 -83.5368 4.4442 -0.0005 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -991.200093568 Eh
Zero-point correction 0.142971 Eh
Thermal correction to Energy 0.153839 Eh
Thermal correction to Enthalpy 0.154784 Eh
Thermal correction to Gibbs Free Energy 0.105913 Eh
Sum of electronic and zero-point Energies -991.057123 Eh
Sum of electronic and thermal Energies -991.046254 Eh
Sum of electronic and thermal Enthalpies -991.045310 Eh
Sum of electronic and thermal Free Energies -991.094181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5476 0.4234 0.0000 1.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7377 -78.5237 -83.5377 5.3276 0.0006 0.0008

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