GENERAL INFO

Title: 000226966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9ClO2
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: -1186.48737588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7270 -4.0720 -1.5938 5.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7392 -113.8321 -109.3211 -4.1859 -2.2674 3.3191

JOB |

Energies

Energy Value Units
SCF Done: -1186.48736961 Eh
Zero-point correction 0.193897 Eh
Thermal correction to Energy 0.207920 Eh
Thermal correction to Enthalpy 0.208864 Eh
Thermal correction to Gibbs Free Energy 0.151793 Eh
Sum of electronic and zero-point Energies -1186.293473 Eh
Sum of electronic and thermal Energies -1186.279450 Eh
Sum of electronic and thermal Enthalpies -1186.278506 Eh
Sum of electronic and thermal Free Energies -1186.335577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6148 -4.4276 -0.5833 5.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7950 -109.8236 -113.2458 6.8776 0.1048 -4.0701

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