GENERAL INFO

Title: 000272422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171260
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: -899.994601847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9582 -3.0618 0.4495 3.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6028 -67.6250 -82.3619 2.1667 1.7775 -2.5793

JOB |

Energies

Energy Value Units
SCF Done: -899.994578221 Eh
Zero-point correction 0.151325 Eh
Thermal correction to Energy 0.161138 Eh
Thermal correction to Enthalpy 0.162083 Eh
Thermal correction to Gibbs Free Energy 0.114790 Eh
Sum of electronic and zero-point Energies -899.843254 Eh
Sum of electronic and thermal Energies -899.833440 Eh
Sum of electronic and thermal Enthalpies -899.832496 Eh
Sum of electronic and thermal Free Energies -899.879789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3539 2.7855 0.3391 3.6626

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2884 -66.2368 -82.5346 -0.1527 -2.1856 1.8912

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