GENERAL INFO

Title: 000077721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 1 N 1 O 4
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: -1241.03231080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4804 3.2753 -1.8044 3.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8578 -108.1622 -106.4947 -4.7992 -1.9199 5.7525

JOB |

Energies

Energy Value Units
SCF Done: -1241.03228497 Eh
Zero-point correction 0.214360 Eh
Thermal correction to Energy 0.231725 Eh
Thermal correction to Enthalpy 0.232669 Eh
Thermal correction to Gibbs Free Energy 0.167516 Eh
Sum of electronic and zero-point Energies -1240.817925 Eh
Sum of electronic and thermal Energies -1240.800560 Eh
Sum of electronic and thermal Enthalpies -1240.799616 Eh
Sum of electronic and thermal Free Energies -1240.864768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6817 -3.3334 1.6234 3.7699

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2801 -110.5806 -106.3995 2.4974 2.1563 6.0906

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