GENERAL INFO

Title: 000260335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159583
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: -1493.41577299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5897 2.0576 0.0000 3.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1061 -109.4755 -107.9692 -5.4472 0.0006 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1493.41578168 Eh
Zero-point correction 0.147145 Eh
Thermal correction to Energy 0.159522 Eh
Thermal correction to Enthalpy 0.160466 Eh
Thermal correction to Gibbs Free Energy 0.107562 Eh
Sum of electronic and zero-point Energies -1493.268637 Eh
Sum of electronic and thermal Energies -1493.256260 Eh
Sum of electronic and thermal Enthalpies -1493.255316 Eh
Sum of electronic and thermal Free Energies -1493.308220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7783 -1.7953 0.0000 3.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0931 -109.2053 -107.9688 -7.0666 -0.0005 0.0001

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