GENERAL INFO

Title: 000298387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6ClNO3
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: -971.981650199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6546 -0.4163 -0.6929 2.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2459 -70.7504 -71.8549 2.5480 2.4165 -2.9804

JOB |

Energies

Energy Value Units
SCF Done: -971.981608379 Eh
Zero-point correction 0.116480 Eh
Thermal correction to Energy 0.127402 Eh
Thermal correction to Enthalpy 0.128347 Eh
Thermal correction to Gibbs Free Energy 0.077079 Eh
Sum of electronic and zero-point Energies -971.865128 Eh
Sum of electronic and thermal Energies -971.854206 Eh
Sum of electronic and thermal Enthalpies -971.853262 Eh
Sum of electronic and thermal Free Energies -971.904529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7226 0.5003 -0.1954 2.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0179 -72.7633 -68.8933 3.7654 -1.4646 1.6429

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