GENERAL INFO

Title: 000267829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164881
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: -1052.70574614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0915 -0.0162 1.3290 1.7199

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5723 -87.1747 -93.0215 -9.0819 6.5745 4.6469

JOB |

Energies

Energy Value Units
SCF Done: -1052.70574682 Eh
Zero-point correction 0.203328 Eh
Thermal correction to Energy 0.216686 Eh
Thermal correction to Enthalpy 0.217630 Eh
Thermal correction to Gibbs Free Energy 0.160780 Eh
Sum of electronic and zero-point Energies -1052.502419 Eh
Sum of electronic and thermal Energies -1052.489061 Eh
Sum of electronic and thermal Enthalpies -1052.488116 Eh
Sum of electronic and thermal Free Energies -1052.544967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2062 0.0669 1.2244 1.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2073 -87.0748 -90.8480 -10.0783 -6.3210 -3.7580

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