GENERAL INFO

Title: 000091329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 3 O 1
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: -1953.96023118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1800 -1.7199 -4.2321 4.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0465 -126.4994 -120.9800 7.8353 4.4186 -5.2840

JOB |

Energies

Energy Value Units
SCF Done: -1953.96025110 Eh
Zero-point correction 0.158022 Eh
Thermal correction to Energy 0.173043 Eh
Thermal correction to Enthalpy 0.173988 Eh
Thermal correction to Gibbs Free Energy 0.113116 Eh
Sum of electronic and zero-point Energies -1953.802230 Eh
Sum of electronic and thermal Energies -1953.787208 Eh
Sum of electronic and thermal Enthalpies -1953.786264 Eh
Sum of electronic and thermal Free Energies -1953.847135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5748 -3.3301 3.0798 4.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5671 -127.2175 -116.3894 -11.8404 3.9394 -1.2260

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