GENERAL INFO

Title: 000273452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10ClNO3
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: -974.438864914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0907 2.0949 -0.7036 2.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8283 -75.5631 -70.2529 -15.7675 -1.4948 -1.5827

JOB |

Energies

Energy Value Units
SCF Done: -974.438864821 Eh
Zero-point correction 0.161646 Eh
Thermal correction to Energy 0.174163 Eh
Thermal correction to Enthalpy 0.175108 Eh
Thermal correction to Gibbs Free Energy 0.119119 Eh
Sum of electronic and zero-point Energies -974.277218 Eh
Sum of electronic and thermal Energies -974.264701 Eh
Sum of electronic and thermal Enthalpies -974.263757 Eh
Sum of electronic and thermal Free Energies -974.319746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0680 -2.0525 0.8211 2.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7065 -75.2765 -70.2359 16.5582 -0.2956 -0.2423

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