GENERAL INFO

Title: 000271250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Cl2O
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: -1493.41166897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0910 3.9301 0.0002 4.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7326 -109.9933 -107.9953 5.2580 0.0010 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1493.41163609 Eh
Zero-point correction 0.146937 Eh
Thermal correction to Energy 0.159361 Eh
Thermal correction to Enthalpy 0.160305 Eh
Thermal correction to Gibbs Free Energy 0.107262 Eh
Sum of electronic and zero-point Energies -1493.264699 Eh
Sum of electronic and thermal Energies -1493.252276 Eh
Sum of electronic and thermal Enthalpies -1493.251331 Eh
Sum of electronic and thermal Free Energies -1493.304374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8249 -4.0607 0.0002 4.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7297 -108.6886 -107.9951 8.5209 -0.0008 -0.0007

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