GENERAL INFO

Title: 000096233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -938.299359773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5996 0.3275 1.5606 2.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9882 -74.8996 -85.0074 1.1339 -0.3338 -8.5664

JOB |

Energies

Energy Value Units
SCF Done: -938.299359355 Eh
Zero-point correction 0.172005 Eh
Thermal correction to Energy 0.183461 Eh
Thermal correction to Enthalpy 0.184405 Eh
Thermal correction to Gibbs Free Energy 0.131245 Eh
Sum of electronic and zero-point Energies -938.127355 Eh
Sum of electronic and thermal Energies -938.115898 Eh
Sum of electronic and thermal Enthalpies -938.114954 Eh
Sum of electronic and thermal Free Energies -938.168114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4597 -1.2772 -1.1571 2.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8149 -87.2859 -73.1455 0.9031 1.3895 -7.2682

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