GENERAL INFO

Title: 000137653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -859.788985101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9296 1.3295 0.0018 2.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3231 -60.2367 -68.2437 11.4845 0.0064 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -859.788981559 Eh
Zero-point correction 0.115586 Eh
Thermal correction to Energy 0.124196 Eh
Thermal correction to Enthalpy 0.125140 Eh
Thermal correction to Gibbs Free Energy 0.081297 Eh
Sum of electronic and zero-point Energies -859.673395 Eh
Sum of electronic and thermal Energies -859.664785 Eh
Sum of electronic and thermal Enthalpies -859.663841 Eh
Sum of electronic and thermal Free Energies -859.707685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1633 -0.8996 0.0018 2.3429

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2982 -56.3303 -68.2442 10.2200 -0.0076 0.0023

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