GENERAL INFO

Title: 000095258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 1 N 1 O 2
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: -974.197254205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3818 -6.4192 0.6602 6.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6839 -74.2605 -79.5663 1.7178 -0.3540 -0.5665

JOB |

Energies

Energy Value Units
SCF Done: -974.197276481 Eh
Zero-point correction 0.146292 Eh
Thermal correction to Energy 0.158017 Eh
Thermal correction to Enthalpy 0.158961 Eh
Thermal correction to Gibbs Free Energy 0.107559 Eh
Sum of electronic and zero-point Energies -974.050985 Eh
Sum of electronic and thermal Energies -974.039260 Eh
Sum of electronic and thermal Enthalpies -974.038316 Eh
Sum of electronic and thermal Free Energies -974.089717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0520 6.1303 0.0152 6.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2790 -70.2786 -79.6292 1.6323 -0.0293 0.0212

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