GENERAL INFO

Title: 000097719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 1 N 1 O 1
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: -1052.42646121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3852 -1.5436 -1.7118 3.3169

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7182 -95.0244 -84.6321 10.2863 -5.8392 4.1209

JOB |

Energies

Energy Value Units
SCF Done: -1052.42651337 Eh
Zero-point correction 0.187854 Eh
Thermal correction to Energy 0.200869 Eh
Thermal correction to Enthalpy 0.201813 Eh
Thermal correction to Gibbs Free Energy 0.146386 Eh
Sum of electronic and zero-point Energies -1052.238660 Eh
Sum of electronic and thermal Energies -1052.225645 Eh
Sum of electronic and thermal Enthalpies -1052.224701 Eh
Sum of electronic and thermal Free Energies -1052.280128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5020 0.8927 -1.9857 3.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6596 -86.9149 -91.5718 7.7931 9.1184 -6.0729

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