GENERAL INFO

Title: 000280746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClN
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: -899.997726819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0267 -3.6256 0.0005 4.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5428 -73.4134 -80.1389 6.2966 0.0008 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -899.997732444 Eh
Zero-point correction 0.150703 Eh
Thermal correction to Energy 0.160454 Eh
Thermal correction to Enthalpy 0.161398 Eh
Thermal correction to Gibbs Free Energy 0.115336 Eh
Sum of electronic and zero-point Energies -899.847029 Eh
Sum of electronic and thermal Energies -899.837278 Eh
Sum of electronic and thermal Enthalpies -899.836334 Eh
Sum of electronic and thermal Free Energies -899.882396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9081 2.6523 0.0005 4.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0987 -69.2709 -80.1381 5.8737 -0.0010 0.0001

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