GENERAL INFO

Title: 000041389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 1 O 2
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: -1110.35734549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5131 2.2985 -3.0568 3.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9215 -101.6792 -91.7915 -2.6866 2.2120 0.8175

JOB |

Energies

Energy Value Units
SCF Done: -1110.35734439 Eh
Zero-point correction 0.181043 Eh
Thermal correction to Energy 0.194652 Eh
Thermal correction to Enthalpy 0.195597 Eh
Thermal correction to Gibbs Free Energy 0.139522 Eh
Sum of electronic and zero-point Energies -1110.176301 Eh
Sum of electronic and thermal Energies -1110.162692 Eh
Sum of electronic and thermal Enthalpies -1110.161748 Eh
Sum of electronic and thermal Free Energies -1110.217823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5043 -3.8251 -0.0499 3.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5732 -96.4213 -97.3517 5.1271 0.9221 -5.1411

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