GENERAL INFO

Title: 000078480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1046.96506098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0363 5.4743 0.0020 6.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0224 -77.3191 -80.8019 -1.4598 -0.0045 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1046.96508001 Eh
Zero-point correction 0.107410 Eh
Thermal correction to Energy 0.117614 Eh
Thermal correction to Enthalpy 0.118558 Eh
Thermal correction to Gibbs Free Energy 0.070840 Eh
Sum of electronic and zero-point Energies -1046.857670 Eh
Sum of electronic and thermal Energies -1046.847467 Eh
Sum of electronic and thermal Enthalpies -1046.846522 Eh
Sum of electronic and thermal Free Energies -1046.894240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7324 -5.6854 0.0020 6.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4973 -77.1991 -80.8026 -4.6829 0.0049 0.0036

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