GENERAL INFO

Title: 000069996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 1 N 2 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: -950.877979477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2956 0.3530 0.0003 9.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9410 -67.6355 -72.1524 -1.8151 -0.0024 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -950.877982114 Eh
Zero-point correction 0.106923 Eh
Thermal correction to Energy 0.115788 Eh
Thermal correction to Enthalpy 0.116732 Eh
Thermal correction to Gibbs Free Energy 0.072601 Eh
Sum of electronic and zero-point Energies -950.771059 Eh
Sum of electronic and thermal Energies -950.762194 Eh
Sum of electronic and thermal Enthalpies -950.761250 Eh
Sum of electronic and thermal Free Energies -950.805381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2947 0.3730 0.0004 9.3022

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8651 -68.0808 -72.1524 3.7847 0.0017 -0.0011

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