GENERAL INFO

Title: 000188275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Cl 1 N 1 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: -898.070919729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3539 -5.3825 0.4922 5.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4445 -65.7360 -62.1111 1.2335 -2.6014 0.7435

JOB |

Energies

Energy Value Units
SCF Done: -898.070904576 Eh
Zero-point correction 0.135821 Eh
Thermal correction to Energy 0.145789 Eh
Thermal correction to Enthalpy 0.146733 Eh
Thermal correction to Gibbs Free Energy 0.098511 Eh
Sum of electronic and zero-point Energies -897.935083 Eh
Sum of electronic and thermal Energies -897.925116 Eh
Sum of electronic and thermal Enthalpies -897.924172 Eh
Sum of electronic and thermal Free Energies -897.972393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4626 5.0876 1.7382 5.5718

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2922 -64.8702 -62.8506 3.9856 0.5786 -1.9949

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