GENERAL INFO

Title: 000282442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14Cl2
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: -1537.16516831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3646 0.3657 -2.9029 3.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5933 -109.5960 -128.1159 0.3288 -2.8077 1.8318

JOB |

Energies

Energy Value Units
SCF Done: -1537.16510917 Eh
Zero-point correction 0.248101 Eh
Thermal correction to Energy 0.264046 Eh
Thermal correction to Enthalpy 0.264990 Eh
Thermal correction to Gibbs Free Energy 0.203707 Eh
Sum of electronic and zero-point Energies -1536.917009 Eh
Sum of electronic and thermal Energies -1536.901063 Eh
Sum of electronic and thermal Enthalpies -1536.900119 Eh
Sum of electronic and thermal Free Energies -1536.961402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3709 -0.2155 2.9149 3.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6214 -109.4494 -127.0305 -0.2015 3.0086 0.7722

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