GENERAL INFO

Title: 000244052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147227
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: -1013.44162673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7631 -2.6720 0.7352 2.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4909 -76.2844 -85.5635 12.0708 -3.9360 -1.8786

JOB |

Energies

Energy Value Units
SCF Done: -1013.44160194 Eh
Zero-point correction 0.174631 Eh
Thermal correction to Energy 0.187646 Eh
Thermal correction to Enthalpy 0.188590 Eh
Thermal correction to Gibbs Free Energy 0.133668 Eh
Sum of electronic and zero-point Energies -1013.266971 Eh
Sum of electronic and thermal Energies -1013.253956 Eh
Sum of electronic and thermal Enthalpies -1013.253012 Eh
Sum of electronic and thermal Free Energies -1013.307934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0158 2.6889 -0.0077 2.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0641 -72.2938 -85.8566 -10.2427 0.0607 -0.0027

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