GENERAL INFO

Title: 000025219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -1536.03333749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0000 3.3630 3.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5698 -123.7475 -125.7051 0.0062 -0.0029 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1536.03333750 Eh
Zero-point correction 0.229268 Eh
Thermal correction to Energy 0.244189 Eh
Thermal correction to Enthalpy 0.245133 Eh
Thermal correction to Gibbs Free Energy 0.185456 Eh
Sum of electronic and zero-point Energies -1535.804070 Eh
Sum of electronic and thermal Energies -1535.789148 Eh
Sum of electronic and thermal Enthalpies -1535.788204 Eh
Sum of electronic and thermal Free Energies -1535.847882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0003 -3.3630 3.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7475 -98.5698 -124.7319 -0.0095 -0.0001 0.0030

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