GENERAL INFO

Title: 000029140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22583
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: -974.191890467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0464 3.7754 0.8941 3.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7506 -69.4407 -77.2514 7.8598 2.0691 -4.0526

JOB |

Energies

Energy Value Units
SCF Done: -974.191861813 Eh
Zero-point correction 0.147190 Eh
Thermal correction to Energy 0.158383 Eh
Thermal correction to Enthalpy 0.159327 Eh
Thermal correction to Gibbs Free Energy 0.108691 Eh
Sum of electronic and zero-point Energies -974.044672 Eh
Sum of electronic and thermal Energies -974.033479 Eh
Sum of electronic and thermal Enthalpies -974.032534 Eh
Sum of electronic and thermal Free Energies -974.083170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3470 3.8563 -0.2527 3.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3411 -69.9880 -75.6630 -7.2655 -0.2516 4.2078

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