GENERAL INFO

Title: 000097894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 2 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: -1647.05392837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8090 1.0911 -0.0816 2.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5889 -129.0161 -128.4930 -6.8590 2.0600 -0.7836

JOB |

Energies

Energy Value Units
SCF Done: -1647.05391541 Eh
Zero-point correction 0.204841 Eh
Thermal correction to Energy 0.221367 Eh
Thermal correction to Enthalpy 0.222311 Eh
Thermal correction to Gibbs Free Energy 0.157947 Eh
Sum of electronic and zero-point Energies -1646.849074 Eh
Sum of electronic and thermal Energies -1646.832549 Eh
Sum of electronic and thermal Enthalpies -1646.831605 Eh
Sum of electronic and thermal Free Energies -1646.895969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8430 1.0357 0.0075 2.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6262 -128.8907 -128.8955 -8.0793 0.0485 -0.0970

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