GENERAL INFO

Title: 000180287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 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: -1955.15051309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0951 -2.0499 1.4145 3.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3380 -112.8964 -121.1147 -5.6492 -11.8492 0.8546

JOB |

Energies

Energy Value Units
SCF Done: -1955.15050643 Eh
Zero-point correction 0.180157 Eh
Thermal correction to Energy 0.196136 Eh
Thermal correction to Enthalpy 0.197080 Eh
Thermal correction to Gibbs Free Energy 0.134705 Eh
Sum of electronic and zero-point Energies -1954.970349 Eh
Sum of electronic and thermal Energies -1954.954370 Eh
Sum of electronic and thermal Enthalpies -1954.953426 Eh
Sum of electronic and thermal Free Energies -1955.015801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0835 -1.9834 1.5227 3.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1072 -111.8116 -121.1136 -5.0317 -11.9792 0.1316

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