GENERAL INFO

Title: 000292087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Cl2O
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: -1611.14508654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0056 4.2913 -1.4506 4.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4183 -124.6995 -128.9288 6.4596 -1.8969 -1.8540

JOB |

Energies

Energy Value Units
SCF Done: -1611.14506741 Eh
Zero-point correction 0.227967 Eh
Thermal correction to Energy 0.244992 Eh
Thermal correction to Enthalpy 0.245936 Eh
Thermal correction to Gibbs Free Energy 0.178999 Eh
Sum of electronic and zero-point Energies -1610.917101 Eh
Sum of electronic and thermal Energies -1610.900075 Eh
Sum of electronic and thermal Enthalpies -1610.899131 Eh
Sum of electronic and thermal Free Energies -1610.966068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2188 -4.4291 0.0136 4.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9531 -123.4899 -129.6227 9.0921 -0.3086 -0.0015

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