GENERAL INFO

Title: 000111565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -1163.73547566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2508 0.1309 0.8139 0.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4727 -104.9833 -94.5846 7.2433 10.4083 1.7217

JOB |

Energies

Energy Value Units
SCF Done: -1163.73551836 Eh
Zero-point correction 0.182664 Eh
Thermal correction to Energy 0.197507 Eh
Thermal correction to Enthalpy 0.198452 Eh
Thermal correction to Gibbs Free Energy 0.139319 Eh
Sum of electronic and zero-point Energies -1163.552855 Eh
Sum of electronic and thermal Energies -1163.538011 Eh
Sum of electronic and thermal Enthalpies -1163.537067 Eh
Sum of electronic and thermal Free Energies -1163.596199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3084 -0.2195 -0.7743 0.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6527 -101.8157 -94.8694 -10.0622 -8.8477 4.5510

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