GENERAL INFO

Title: 000080787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Cl 1 N 1 O 3
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: -974.414340597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8259 -0.6676 1.5287 1.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9949 -76.0712 -75.2793 8.5921 -10.3988 5.1931

JOB |

Energies

Energy Value Units
SCF Done: -974.414340469 Eh
Zero-point correction 0.160173 Eh
Thermal correction to Energy 0.173194 Eh
Thermal correction to Enthalpy 0.174138 Eh
Thermal correction to Gibbs Free Energy 0.116897 Eh
Sum of electronic and zero-point Energies -974.254168 Eh
Sum of electronic and thermal Energies -974.241147 Eh
Sum of electronic and thermal Enthalpies -974.240203 Eh
Sum of electronic and thermal Free Energies -974.297444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9777 1.4279 0.6861 1.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0365 -79.4672 -69.5852 13.0289 2.4881 1.1434

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