GENERAL INFO

Title: 000233979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClNO2
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: -1013.43600948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2944 -1.9984 -1.2272 4.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7403 -89.8387 -82.3137 5.0188 4.6031 0.9602

JOB |

Energies

Energy Value Units
SCF Done: -1013.43601324 Eh
Zero-point correction 0.175574 Eh
Thermal correction to Energy 0.188308 Eh
Thermal correction to Enthalpy 0.189252 Eh
Thermal correction to Gibbs Free Energy 0.134271 Eh
Sum of electronic and zero-point Energies -1013.260439 Eh
Sum of electronic and thermal Energies -1013.247705 Eh
Sum of electronic and thermal Enthalpies -1013.246761 Eh
Sum of electronic and thermal Free Energies -1013.301743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2752 -1.9778 -1.3092 4.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8956 -90.0697 -82.6261 5.3390 4.8676 0.1184

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