GENERAL INFO

Title: 000185202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1127.59331374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2695 0.6573 -0.1614 0.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9756 -107.6366 -100.9764 -5.0036 3.5217 0.0845

JOB |

Energies

Energy Value Units
SCF Done: -1127.59329317 Eh
Zero-point correction 0.192325 Eh
Thermal correction to Energy 0.205708 Eh
Thermal correction to Enthalpy 0.206652 Eh
Thermal correction to Gibbs Free Energy 0.149715 Eh
Sum of electronic and zero-point Energies -1127.400968 Eh
Sum of electronic and thermal Energies -1127.387586 Eh
Sum of electronic and thermal Enthalpies -1127.386641 Eh
Sum of electronic and thermal Free Energies -1127.443578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3025 0.6405 0.1697 0.7284

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2449 -106.9288 -101.0654 5.7829 3.3310 -0.0054

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