GENERAL INFO

Title: 000206361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClNO2
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: -1052.69117654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8670 1.4013 1.5531 3.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2996 -93.4991 -89.0912 24.0175 -2.1508 1.5609

JOB |

Energies

Energy Value Units
SCF Done: -1052.69117526 Eh
Zero-point correction 0.202234 Eh
Thermal correction to Energy 0.216384 Eh
Thermal correction to Enthalpy 0.217328 Eh
Thermal correction to Gibbs Free Energy 0.158139 Eh
Sum of electronic and zero-point Energies -1052.488942 Eh
Sum of electronic and thermal Energies -1052.474791 Eh
Sum of electronic and thermal Enthalpies -1052.473847 Eh
Sum of electronic and thermal Free Energies -1052.533037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9314 1.0685 1.6913 3.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5772 -90.0788 -88.6667 24.1957 0.2608 1.0095

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