GENERAL INFO

Title: 000260203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159685
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: -1013.44498131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2681 -0.0716 2.1130 4.7631

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6321 -74.7452 -88.7528 1.2630 -3.7949 -1.5235

JOB |

Energies

Energy Value Units
SCF Done: -1013.44501026 Eh
Zero-point correction 0.173865 Eh
Thermal correction to Energy 0.187235 Eh
Thermal correction to Enthalpy 0.188180 Eh
Thermal correction to Gibbs Free Energy 0.132769 Eh
Sum of electronic and zero-point Energies -1013.271145 Eh
Sum of electronic and thermal Energies -1013.257775 Eh
Sum of electronic and thermal Enthalpies -1013.256831 Eh
Sum of electronic and thermal Free Energies -1013.312241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1843 -0.5099 -2.2186 4.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5218 -74.5176 -88.4825 -2.2924 -4.8156 -0.6586

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