GENERAL INFO

Title: 000225904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12ClNO2
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: -976.571284065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5426 4.5915 -2.1410 5.0951

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2313 -69.4137 -78.6642 -8.7975 4.1789 4.0245

JOB |

Energies

Energy Value Units
SCF Done: -976.571287211 Eh
Zero-point correction 0.189313 Eh
Thermal correction to Energy 0.202857 Eh
Thermal correction to Enthalpy 0.203802 Eh
Thermal correction to Gibbs Free Energy 0.148310 Eh
Sum of electronic and zero-point Energies -976.381974 Eh
Sum of electronic and thermal Energies -976.368430 Eh
Sum of electronic and thermal Enthalpies -976.367486 Eh
Sum of electronic and thermal Free Energies -976.422977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6575 4.7379 1.7544 5.0949

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1419 -69.6690 -77.8130 8.1255 3.1411 -4.4323

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