GENERAL INFO

Title: 000252027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClN
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: -863.102206408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4919 -0.6331 -0.3300 4.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3169 -65.1203 -75.4663 -0.4198 0.4451 0.0717

JOB |

Energies

Energy Value Units
SCF Done: -863.102210504 Eh
Zero-point correction 0.165424 Eh
Thermal correction to Energy 0.176411 Eh
Thermal correction to Enthalpy 0.177355 Eh
Thermal correction to Gibbs Free Energy 0.127296 Eh
Sum of electronic and zero-point Energies -862.936787 Eh
Sum of electronic and thermal Energies -862.925800 Eh
Sum of electronic and thermal Enthalpies -862.924856 Eh
Sum of electronic and thermal Free Energies -862.974914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5076 0.5711 -0.2010 4.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7388 -65.0880 -75.4598 0.1900 -0.6738 0.4280

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