GENERAL INFO

Title: 000080456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 1 N 2 O 1
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: -875.824922992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9636 -1.6097 0.0423 2.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6449 -59.1601 -66.4656 -17.2697 0.0929 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -875.824903802 Eh
Zero-point correction 0.103536 Eh
Thermal correction to Energy 0.111464 Eh
Thermal correction to Enthalpy 0.112408 Eh
Thermal correction to Gibbs Free Energy 0.070148 Eh
Sum of electronic and zero-point Energies -875.721367 Eh
Sum of electronic and thermal Energies -875.713440 Eh
Sum of electronic and thermal Enthalpies -875.712496 Eh
Sum of electronic and thermal Free Energies -875.754755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0090 -1.5526 0.0440 2.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0591 -60.2359 -66.4655 -18.1355 0.1091 -0.0064

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