GENERAL INFO

Title: 000177756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1087.39795226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5905 1.2362 -5.5048 5.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9283 -85.5917 -90.3661 -1.7415 -1.9893 -2.4879

JOB |

Energies

Energy Value Units
SCF Done: -1087.39796981 Eh
Zero-point correction 0.156460 Eh
Thermal correction to Energy 0.169695 Eh
Thermal correction to Enthalpy 0.170639 Eh
Thermal correction to Gibbs Free Energy 0.113750 Eh
Sum of electronic and zero-point Energies -1087.241510 Eh
Sum of electronic and thermal Energies -1087.228275 Eh
Sum of electronic and thermal Enthalpies -1087.227331 Eh
Sum of electronic and thermal Free Energies -1087.284220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4898 5.3081 -2.4385 5.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0481 -84.3825 -89.4007 0.8455 -2.3266 2.6323

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