GENERAL INFO

Title: 000108711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 N 2 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: -1181.80461252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0298 1.4582 -0.2444 6.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4293 -97.0203 -96.1067 -0.2800 1.4448 -3.1018

JOB |

Energies

Energy Value Units
SCF Done: -1181.80465551 Eh
Zero-point correction 0.202705 Eh
Thermal correction to Energy 0.216766 Eh
Thermal correction to Enthalpy 0.217710 Eh
Thermal correction to Gibbs Free Energy 0.160712 Eh
Sum of electronic and zero-point Energies -1181.601950 Eh
Sum of electronic and thermal Energies -1181.587890 Eh
Sum of electronic and thermal Enthalpies -1181.586945 Eh
Sum of electronic and thermal Free Energies -1181.643943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0076 -1.5496 0.1951 6.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8414 -94.2926 -98.1535 -1.1367 -0.8926 2.6876

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