GENERAL INFO

Title: 000154395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 5
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: -2838.01554613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0404 3.6145 -2.3691 4.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0310 -149.0694 -141.3550 -0.1238 -0.1612 -4.4652

JOB |

Energies

Energy Value Units
SCF Done: -2838.01554833 Eh
Zero-point correction 0.185823 Eh
Thermal correction to Energy 0.202962 Eh
Thermal correction to Enthalpy 0.203906 Eh
Thermal correction to Gibbs Free Energy 0.139807 Eh
Sum of electronic and zero-point Energies -2837.829725 Eh
Sum of electronic and thermal Energies -2837.812586 Eh
Sum of electronic and thermal Enthalpies -2837.811642 Eh
Sum of electronic and thermal Free Energies -2837.875741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0364 -1.7854 3.9370 4.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0285 -149.8577 -136.4558 -0.0613 -0.0215 -0.2617

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