GENERAL INFO

Title: 000012074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -970.731255089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2519 -3.9119 0.0020 5.7777

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2557 -61.4968 -70.1999 8.2310 0.0029 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -970.731302752 Eh
Zero-point correction 0.094050 Eh
Thermal correction to Energy 0.103487 Eh
Thermal correction to Enthalpy 0.104431 Eh
Thermal correction to Gibbs Free Energy 0.058492 Eh
Sum of electronic and zero-point Energies -970.637253 Eh
Sum of electronic and thermal Energies -970.627816 Eh
Sum of electronic and thermal Enthalpies -970.626872 Eh
Sum of electronic and thermal Free Energies -970.672811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6525 4.4770 0.0013 5.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2032 -58.1208 -70.2001 4.1782 -0.0047 -0.0021

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