GENERAL INFO

Title: 000081442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 1 N 2 O 2
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: -952.178295831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9479 0.9588 -0.0008 3.0999

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0713 -80.3047 -70.3531 3.9729 0.0035 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -952.178266576 Eh
Zero-point correction 0.129293 Eh
Thermal correction to Energy 0.140075 Eh
Thermal correction to Enthalpy 0.141019 Eh
Thermal correction to Gibbs Free Energy 0.092400 Eh
Sum of electronic and zero-point Energies -952.048974 Eh
Sum of electronic and thermal Energies -952.038192 Eh
Sum of electronic and thermal Enthalpies -952.037248 Eh
Sum of electronic and thermal Free Energies -952.085867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6464 1.6146 -0.0009 3.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5793 -81.3199 -70.3532 -1.2004 0.0039 0.0016

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