GENERAL INFO

Title: 000255470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6ClNO3
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: -1124.18824584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6432 -5.8359 1.1003 5.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5253 -106.1278 -91.6837 -2.0401 -0.5204 2.2537

JOB |

Energies

Energy Value Units
SCF Done: -1124.18817529 Eh
Zero-point correction 0.139165 Eh
Thermal correction to Energy 0.152104 Eh
Thermal correction to Enthalpy 0.153048 Eh
Thermal correction to Gibbs Free Energy 0.098408 Eh
Sum of electronic and zero-point Energies -1124.049010 Eh
Sum of electronic and thermal Energies -1124.036071 Eh
Sum of electronic and thermal Enthalpies -1124.035127 Eh
Sum of electronic and thermal Free Energies -1124.089768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4488 5.7946 -0.0034 5.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6402 -103.5273 -91.4141 -0.3204 -0.0392 0.0288

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