GENERAL INFO

Title: 000232523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6ClNO
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: -859.787292078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1326 -2.2684 -0.0002 2.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3505 -53.4450 -68.2320 13.0757 0.0004 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -859.787302998 Eh
Zero-point correction 0.115395 Eh
Thermal correction to Energy 0.124080 Eh
Thermal correction to Enthalpy 0.125025 Eh
Thermal correction to Gibbs Free Energy 0.080871 Eh
Sum of electronic and zero-point Energies -859.671908 Eh
Sum of electronic and thermal Energies -859.663223 Eh
Sum of electronic and thermal Enthalpies -859.662278 Eh
Sum of electronic and thermal Free Energies -859.706432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3146 -2.2504 0.0002 2.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5275 -52.0432 -68.2319 -11.9278 0.0005 0.0004

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