GENERAL INFO

Title: 000287834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184602
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: -1089.53585575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9763 1.8075 -2.1620 2.9824

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6127 -94.3514 -95.0363 15.3459 -13.3962 -2.2196

JOB |

Energies

Energy Value Units
SCF Done: -1089.53590673 Eh
Zero-point correction 0.186872 Eh
Thermal correction to Energy 0.200658 Eh
Thermal correction to Enthalpy 0.201602 Eh
Thermal correction to Gibbs Free Energy 0.145190 Eh
Sum of electronic and zero-point Energies -1089.349035 Eh
Sum of electronic and thermal Energies -1089.335249 Eh
Sum of electronic and thermal Enthalpies -1089.334305 Eh
Sum of electronic and thermal Free Energies -1089.390717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5937 -2.6758 -1.1760 2.9825

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9797 -87.1470 -96.8895 18.6368 5.3547 1.6552

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