GENERAL INFO

Title: 000126331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 2 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: -1573.10140296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6021 2.3594 -0.1517 2.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6304 -107.6195 -117.9519 -2.8504 1.9682 -3.0552

JOB |

Energies

Energy Value Units
SCF Done: -1573.10141993 Eh
Zero-point correction 0.225994 Eh
Thermal correction to Energy 0.241276 Eh
Thermal correction to Enthalpy 0.242220 Eh
Thermal correction to Gibbs Free Energy 0.181255 Eh
Sum of electronic and zero-point Energies -1572.875426 Eh
Sum of electronic and thermal Energies -1572.860144 Eh
Sum of electronic and thermal Enthalpies -1572.859200 Eh
Sum of electronic and thermal Free Energies -1572.920164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5696 2.3716 0.0498 2.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7169 -107.0882 -118.1838 2.3808 1.7253 2.7384

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