GENERAL INFO

Title: 000146781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -900.216797807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5946 0.3674 2.5558 3.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4754 -73.8515 -75.5291 5.2621 4.1654 -2.8494

JOB |

Energies

Energy Value Units
SCF Done: -900.216799552 Eh
Zero-point correction 0.166167 Eh
Thermal correction to Energy 0.176771 Eh
Thermal correction to Enthalpy 0.177715 Eh
Thermal correction to Gibbs Free Energy 0.129491 Eh
Sum of electronic and zero-point Energies -900.050632 Eh
Sum of electronic and thermal Energies -900.040029 Eh
Sum of electronic and thermal Enthalpies -900.039084 Eh
Sum of electronic and thermal Free Energies -900.087309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5652 0.4888 2.5535 3.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3079 -73.7691 -75.3618 5.7505 3.9996 -3.3959

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