GENERAL INFO

Title: 000236618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClO2
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: -1187.67121394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6980 -2.2922 0.4161 4.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0509 -116.2205 -107.8889 -8.2630 0.3287 4.9951

JOB |

Energies

Energy Value Units
SCF Done: -1187.67120370 Eh
Zero-point correction 0.216525 Eh
Thermal correction to Energy 0.231156 Eh
Thermal correction to Enthalpy 0.232100 Eh
Thermal correction to Gibbs Free Energy 0.173078 Eh
Sum of electronic and zero-point Energies -1187.454679 Eh
Sum of electronic and thermal Energies -1187.440048 Eh
Sum of electronic and thermal Enthalpies -1187.439104 Eh
Sum of electronic and thermal Free Energies -1187.498125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6563 -2.3623 0.3931 4.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8011 -116.5858 -107.8630 -7.2547 0.0605 4.9546

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