GENERAL INFO

Title: 000282542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5ClN2O2
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: -1065.12214085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0592 -0.0575 -0.0003 1.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7985 -86.4551 -87.1853 -12.2991 -0.0007 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1065.12213806 Eh
Zero-point correction 0.124049 Eh
Thermal correction to Energy 0.135140 Eh
Thermal correction to Enthalpy 0.136085 Eh
Thermal correction to Gibbs Free Energy 0.085772 Eh
Sum of electronic and zero-point Energies -1064.998089 Eh
Sum of electronic and thermal Energies -1064.986998 Eh
Sum of electronic and thermal Enthalpies -1064.986053 Eh
Sum of electronic and thermal Free Energies -1065.036366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0603 0.0221 0.0003 1.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3638 -84.5979 -87.1855 12.5218 -0.0005 -0.0017

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