GENERAL INFO

Title: 000076010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1052.44243580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4385 -1.5032 0.3889 2.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6416 -84.0009 -94.0181 -2.1499 7.8826 1.4375

JOB |

Energies

Energy Value Units
SCF Done: -1052.44242905 Eh
Zero-point correction 0.188256 Eh
Thermal correction to Energy 0.201347 Eh
Thermal correction to Enthalpy 0.202291 Eh
Thermal correction to Gibbs Free Energy 0.146964 Eh
Sum of electronic and zero-point Energies -1052.254173 Eh
Sum of electronic and thermal Energies -1052.241082 Eh
Sum of electronic and thermal Enthalpies -1052.240138 Eh
Sum of electronic and thermal Free Energies -1052.295465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4644 1.2780 -0.8054 2.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6751 -83.9022 -93.9758 0.9091 -8.3613 -1.1270

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