GENERAL INFO

Title: 000119226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1088.58010949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3542 -0.3343 0.9844 2.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3459 -87.7351 -89.5609 1.2953 -2.9127 3.4462

JOB |

Energies

Energy Value Units
SCF Done: -1088.58009588 Eh
Zero-point correction 0.178697 Eh
Thermal correction to Energy 0.192672 Eh
Thermal correction to Enthalpy 0.193616 Eh
Thermal correction to Gibbs Free Energy 0.136221 Eh
Sum of electronic and zero-point Energies -1088.401399 Eh
Sum of electronic and thermal Energies -1088.387424 Eh
Sum of electronic and thermal Enthalpies -1088.386480 Eh
Sum of electronic and thermal Free Energies -1088.443875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4449 0.0957 0.7984 2.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6749 -88.8073 -88.9439 0.8095 1.9921 -3.7800

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