GENERAL INFO

Title: 000128000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66308
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: -1050.49930342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8667 1.1126 0.4539 3.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7878 -88.8148 -78.8670 10.9701 0.8208 -0.3744

JOB |

Energies

Energy Value Units
SCF Done: -1050.49932496 Eh
Zero-point correction 0.172207 Eh
Thermal correction to Energy 0.185868 Eh
Thermal correction to Enthalpy 0.186812 Eh
Thermal correction to Gibbs Free Energy 0.131962 Eh
Sum of electronic and zero-point Energies -1050.327117 Eh
Sum of electronic and thermal Energies -1050.313457 Eh
Sum of electronic and thermal Enthalpies -1050.312513 Eh
Sum of electronic and thermal Free Energies -1050.367363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7314 1.4505 -0.3123 3.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2190 -86.9220 -79.2040 -12.0941 -1.2957 -1.6958

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