GENERAL INFO

Title: 000076302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 3 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: -2069.54988096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5592 2.9085 3.3009 4.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0562 -138.3824 -122.9451 4.1461 -2.7262 7.0469

JOB |

Energies

Energy Value Units
SCF Done: -2069.54983789 Eh
Zero-point correction 0.211859 Eh
Thermal correction to Energy 0.229875 Eh
Thermal correction to Enthalpy 0.230819 Eh
Thermal correction to Gibbs Free Energy 0.164185 Eh
Sum of electronic and zero-point Energies -2069.337978 Eh
Sum of electronic and thermal Energies -2069.319963 Eh
Sum of electronic and thermal Enthalpies -2069.319018 Eh
Sum of electronic and thermal Free Energies -2069.385652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5400 -2.5505 -3.5884 4.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6771 -137.5067 -121.4842 -3.1626 1.7532 7.2437

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