GENERAL INFO

Title: 000037363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1164.54519073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0098 -0.4388 0.6484 0.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8045 -99.7435 -99.8427 16.7663 13.6364 2.5675

JOB |

Energies

Energy Value Units
SCF Done: -1164.54515948 Eh
Zero-point correction 0.185902 Eh
Thermal correction to Energy 0.202197 Eh
Thermal correction to Enthalpy 0.203141 Eh
Thermal correction to Gibbs Free Energy 0.139633 Eh
Sum of electronic and zero-point Energies -1164.359257 Eh
Sum of electronic and thermal Energies -1164.342963 Eh
Sum of electronic and thermal Enthalpies -1164.342019 Eh
Sum of electronic and thermal Free Energies -1164.405526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0165 -0.0588 -0.7803 0.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9468 -95.1813 -102.2197 -21.3811 3.2387 -0.6038

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