GENERAL INFO

Title: 000087687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55706
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: -974.101390471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3091 -1.1050 2.3481 4.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8156 -70.5994 -77.5210 -4.1109 -6.4286 0.3343

JOB |

Energies

Energy Value Units
SCF Done: -974.101396083 Eh
Zero-point correction 0.146122 Eh
Thermal correction to Energy 0.156518 Eh
Thermal correction to Enthalpy 0.157462 Eh
Thermal correction to Gibbs Free Energy 0.108532 Eh
Sum of electronic and zero-point Energies -973.955274 Eh
Sum of electronic and thermal Energies -973.944879 Eh
Sum of electronic and thermal Enthalpies -973.943934 Eh
Sum of electronic and thermal Free Energies -973.992864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1639 1.1156 2.5356 4.2052

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9601 -70.6397 -76.3664 -4.5304 4.6181 -0.5565

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