GENERAL INFO

Title: 000006975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 N 1 O 2
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: -934.842661915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2026 4.0190 -0.0009 4.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1952 -67.8708 -70.9374 -2.2491 0.0032 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -934.842660343 Eh
Zero-point correction 0.117683 Eh
Thermal correction to Energy 0.127545 Eh
Thermal correction to Enthalpy 0.128489 Eh
Thermal correction to Gibbs Free Energy 0.080688 Eh
Sum of electronic and zero-point Energies -934.724978 Eh
Sum of electronic and thermal Energies -934.715115 Eh
Sum of electronic and thermal Enthalpies -934.714171 Eh
Sum of electronic and thermal Free Energies -934.761972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4064 4.3617 0.0002 4.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8660 -68.3198 -70.9376 5.4562 0.0010 0.0016

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