GENERAL INFO

Title: 000023115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 1
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: -960.091028996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.0651 -1.3147 2.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2355 -84.1187 -92.8398 -0.0001 -0.0002 -6.4508

JOB |

Energies

Energy Value Units
SCF Done: -960.091056293 Eh
Zero-point correction 0.175656 Eh
Thermal correction to Energy 0.186094 Eh
Thermal correction to Enthalpy 0.187038 Eh
Thermal correction to Gibbs Free Energy 0.138911 Eh
Sum of electronic and zero-point Energies -959.915401 Eh
Sum of electronic and thermal Energies -959.904963 Eh
Sum of electronic and thermal Enthalpies -959.904019 Eh
Sum of electronic and thermal Free Energies -959.952146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.1558 1.1598 2.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2351 -83.8716 -91.7226 0.0000 0.0000 6.5673

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