GENERAL INFO

Title: 000013089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10281
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: -2838.02081135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3251 1.6681 -0.8174 2.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8309 -150.0175 -136.9993 9.6307 -7.7317 -3.5592

JOB |

Energies

Energy Value Units
SCF Done: -2838.02082486 Eh
Zero-point correction 0.185935 Eh
Thermal correction to Energy 0.203977 Eh
Thermal correction to Enthalpy 0.204921 Eh
Thermal correction to Gibbs Free Energy 0.137445 Eh
Sum of electronic and zero-point Energies -2837.834890 Eh
Sum of electronic and thermal Energies -2837.816848 Eh
Sum of electronic and thermal Enthalpies -2837.815904 Eh
Sum of electronic and thermal Free Energies -2837.883379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8847 -1.9901 -1.1588 2.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4358 -145.7583 -134.8492 9.3384 7.3756 4.9981

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