GENERAL INFO

Title: 000284943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8ClNO2
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: -1126.40310335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6599 -0.5388 0.0000 3.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8671 -106.3519 -91.6386 2.7968 0.0006 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1126.40310757 Eh
Zero-point correction 0.169682 Eh
Thermal correction to Energy 0.182222 Eh
Thermal correction to Enthalpy 0.183166 Eh
Thermal correction to Gibbs Free Energy 0.129238 Eh
Sum of electronic and zero-point Energies -1126.233426 Eh
Sum of electronic and thermal Energies -1126.220886 Eh
Sum of electronic and thermal Enthalpies -1126.219942 Eh
Sum of electronic and thermal Free Energies -1126.273870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6752 0.4190 0.0000 3.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9907 -106.4485 -91.6385 2.8214 -0.0006 0.0032

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