GENERAL INFO

Title: 000097979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 3
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: -1919.27935850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1062 2.4051 -1.3815 4.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1080 -128.2611 -114.2105 -6.0080 1.4521 1.4698

JOB |

Energies

Energy Value Units
SCF Done: -1919.27935841 Eh
Zero-point correction 0.205988 Eh
Thermal correction to Energy 0.221568 Eh
Thermal correction to Enthalpy 0.222512 Eh
Thermal correction to Gibbs Free Energy 0.160215 Eh
Sum of electronic and zero-point Energies -1919.073370 Eh
Sum of electronic and thermal Energies -1919.057790 Eh
Sum of electronic and thermal Enthalpies -1919.056846 Eh
Sum of electronic and thermal Free Energies -1919.119144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4533 -3.0225 -1.4774 4.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3048 -123.9992 -113.8572 -7.6687 -0.5316 0.5741

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