GENERAL INFO

Title: 000230243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClNO2
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: -1166.87799974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6521 -0.1075 -0.1561 0.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2469 -104.8227 -108.0407 -7.4359 2.0497 -2.7303

JOB |

Energies

Energy Value Units
SCF Done: -1166.87798392 Eh
Zero-point correction 0.222142 Eh
Thermal correction to Energy 0.237306 Eh
Thermal correction to Enthalpy 0.238250 Eh
Thermal correction to Gibbs Free Energy 0.176095 Eh
Sum of electronic and zero-point Energies -1166.655842 Eh
Sum of electronic and thermal Energies -1166.640678 Eh
Sum of electronic and thermal Enthalpies -1166.639734 Eh
Sum of electronic and thermal Free Energies -1166.701889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6463 -0.0602 -0.1976 0.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3272 -103.2300 -109.3091 -8.0001 -0.9626 -0.9301

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