GENERAL INFO

Title: 000095360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -1049.23497392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4996 -1.0364 1.2272 3.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2128 -82.7679 -84.7838 -2.4085 -3.3142 -3.0433

JOB |

Energies

Energy Value Units
SCF Done: -1049.23501810 Eh
Zero-point correction 0.150582 Eh
Thermal correction to Energy 0.162521 Eh
Thermal correction to Enthalpy 0.163465 Eh
Thermal correction to Gibbs Free Energy 0.110776 Eh
Sum of electronic and zero-point Energies -1049.084436 Eh
Sum of electronic and thermal Energies -1049.072497 Eh
Sum of electronic and thermal Enthalpies -1049.071553 Eh
Sum of electronic and thermal Free Energies -1049.124242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5413 -0.7565 1.3094 3.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8496 -82.8281 -84.0486 -1.6832 -3.4543 -3.4189

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