GENERAL INFO

Title: 000259257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6ClNO3
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: -1238.32313963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3402 1.5116 0.0007 5.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3188 -113.3692 -109.8465 17.6064 0.0050 0.0114

JOB |

Energies

Energy Value Units
SCF Done: -1238.32312724 Eh
Zero-point correction 0.157668 Eh
Thermal correction to Energy 0.170593 Eh
Thermal correction to Enthalpy 0.171537 Eh
Thermal correction to Gibbs Free Energy 0.117487 Eh
Sum of electronic and zero-point Energies -1238.165460 Eh
Sum of electronic and thermal Energies -1238.152534 Eh
Sum of electronic and thermal Enthalpies -1238.151590 Eh
Sum of electronic and thermal Free Energies -1238.205640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4371 -1.1151 0.0007 5.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9723 -115.7449 -109.8464 18.4720 -0.0065 -0.0111

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