GENERAL INFO

Title: 000052695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 1 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: -1113.72098408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6687 -5.0033 1.8637 5.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4352 -113.1790 -100.7819 6.7374 0.2616 -0.0217

JOB |

Energies

Energy Value Units
SCF Done: -1113.72096823 Eh
Zero-point correction 0.232817 Eh
Thermal correction to Energy 0.247575 Eh
Thermal correction to Enthalpy 0.248519 Eh
Thermal correction to Gibbs Free Energy 0.187964 Eh
Sum of electronic and zero-point Energies -1113.488151 Eh
Sum of electronic and thermal Energies -1113.473393 Eh
Sum of electronic and thermal Enthalpies -1113.472449 Eh
Sum of electronic and thermal Free Energies -1113.533004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0720 -4.9909 -1.1339 5.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7287 -110.4019 -101.0643 -7.0825 1.2822 1.8060

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