GENERAL INFO

Title: 000232378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClNO2
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: -1089.48612877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5792 -0.2431 0.3676 1.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4721 -92.9279 -87.4633 13.6680 -0.8183 -2.3019

JOB |

Energies

Energy Value Units
SCF Done: -1089.48616204 Eh
Zero-point correction 0.185453 Eh
Thermal correction to Energy 0.200106 Eh
Thermal correction to Enthalpy 0.201050 Eh
Thermal correction to Gibbs Free Energy 0.139600 Eh
Sum of electronic and zero-point Energies -1089.300709 Eh
Sum of electronic and thermal Energies -1089.286056 Eh
Sum of electronic and thermal Enthalpies -1089.285112 Eh
Sum of electronic and thermal Free Energies -1089.346562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5771 -0.0399 -0.4447 1.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0407 -92.9343 -86.9826 -10.8977 -8.2903 -1.3559

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