GENERAL INFO

Title: 000149500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -1126.30878992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8967 -1.7379 0.7120 4.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8696 -95.1339 -97.0696 6.2416 -7.2548 2.9440

JOB |

Energies

Energy Value Units
SCF Done: -1126.30880769 Eh
Zero-point correction 0.167959 Eh
Thermal correction to Energy 0.181433 Eh
Thermal correction to Enthalpy 0.182377 Eh
Thermal correction to Gibbs Free Energy 0.125661 Eh
Sum of electronic and zero-point Energies -1126.140848 Eh
Sum of electronic and thermal Energies -1126.127374 Eh
Sum of electronic and thermal Enthalpies -1126.126430 Eh
Sum of electronic and thermal Free Energies -1126.183147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7860 2.0795 0.2323 4.3258

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1726 -97.1698 -95.4695 10.3554 4.8102 -3.1329

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