GENERAL INFO

Title: 000022833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -975.339311546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2019 -0.8732 1.8342 3.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7412 -67.2995 -81.5788 3.4420 -6.7828 -1.8204

JOB |

Energies

Energy Value Units
SCF Done: -975.339321551 Eh
Zero-point correction 0.168064 Eh
Thermal correction to Energy 0.180888 Eh
Thermal correction to Enthalpy 0.181832 Eh
Thermal correction to Gibbs Free Energy 0.129044 Eh
Sum of electronic and zero-point Energies -975.171257 Eh
Sum of electronic and thermal Energies -975.158434 Eh
Sum of electronic and thermal Enthalpies -975.157490 Eh
Sum of electronic and thermal Free Energies -975.210277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2544 0.7843 1.7814 3.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5084 -66.0961 -81.5279 4.1443 4.9986 0.4050

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