GENERAL INFO

Title: 000143266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75737
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: -1110.34694866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1108 4.8059 -1.4093 5.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1867 -103.9452 -97.7805 6.3659 3.3920 1.9462

JOB |

Energies

Energy Value Units
SCF Done: -1110.34697584 Eh
Zero-point correction 0.180852 Eh
Thermal correction to Energy 0.194485 Eh
Thermal correction to Enthalpy 0.195430 Eh
Thermal correction to Gibbs Free Energy 0.138928 Eh
Sum of electronic and zero-point Energies -1110.166123 Eh
Sum of electronic and thermal Energies -1110.152490 Eh
Sum of electronic and thermal Enthalpies -1110.151546 Eh
Sum of electronic and thermal Free Energies -1110.208048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6474 4.7455 0.1028 5.4350

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1824 -101.1372 -97.7684 7.4412 3.4594 -0.3542

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