GENERAL INFO

Title: 000115061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1497.91237328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -2.5025 0.0007 2.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0368 -116.1239 -111.3789 -0.0045 2.2775 0.0072

JOB |

Energies

Energy Value Units
SCF Done: -1497.91235002 Eh
Zero-point correction 0.220119 Eh
Thermal correction to Energy 0.235060 Eh
Thermal correction to Enthalpy 0.236004 Eh
Thermal correction to Gibbs Free Energy 0.175133 Eh
Sum of electronic and zero-point Energies -1497.692231 Eh
Sum of electronic and thermal Energies -1497.677290 Eh
Sum of electronic and thermal Enthalpies -1497.676346 Eh
Sum of electronic and thermal Free Energies -1497.737217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -2.5026 0.0004 2.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1434 -114.2265 -111.2726 -0.0089 2.5678 0.0054

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