GENERAL INFO

Title: 000127997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1050.50206645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0063 0.8205 0.0845 0.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7772 -82.0237 -78.7918 8.9611 -1.1310 1.2323

JOB |

Energies

Energy Value Units
SCF Done: -1050.50208205 Eh
Zero-point correction 0.172587 Eh
Thermal correction to Energy 0.186053 Eh
Thermal correction to Enthalpy 0.186997 Eh
Thermal correction to Gibbs Free Energy 0.132744 Eh
Sum of electronic and zero-point Energies -1050.329495 Eh
Sum of electronic and thermal Energies -1050.316029 Eh
Sum of electronic and thermal Enthalpies -1050.315085 Eh
Sum of electronic and thermal Free Energies -1050.369338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0172 0.8219 0.0677 0.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9578 -81.6417 -79.4033 -8.6133 -2.8353 -1.7848

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