GENERAL INFO

Title: 000173881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 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: -1538.39936375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0395 -2.8223 0.3921 2.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7486 -125.7312 -109.1704 0.8441 -4.4173 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1538.39933259 Eh
Zero-point correction 0.269531 Eh
Thermal correction to Energy 0.287002 Eh
Thermal correction to Enthalpy 0.287946 Eh
Thermal correction to Gibbs Free Energy 0.222206 Eh
Sum of electronic and zero-point Energies -1538.129801 Eh
Sum of electronic and thermal Energies -1538.112331 Eh
Sum of electronic and thermal Enthalpies -1538.111386 Eh
Sum of electronic and thermal Free Energies -1538.177126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0526 2.8243 0.3763 2.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9914 -124.5714 -108.8897 1.0321 3.3138 0.2581

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