GENERAL INFO

Title: 000289768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183125
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: -900.015139109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1512 0.7715 -0.0003 5.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9576 -65.1705 -83.2149 -0.8872 -0.0006 -0.0128

JOB |

Energies

Energy Value Units
SCF Done: -900.015119674 Eh
Zero-point correction 0.151707 Eh
Thermal correction to Energy 0.161560 Eh
Thermal correction to Enthalpy 0.162504 Eh
Thermal correction to Gibbs Free Energy 0.116474 Eh
Sum of electronic and zero-point Energies -899.863413 Eh
Sum of electronic and thermal Energies -899.853560 Eh
Sum of electronic and thermal Enthalpies -899.852615 Eh
Sum of electronic and thermal Free Energies -899.898645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1832 0.5186 -0.0002 5.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1304 -65.0553 -83.2147 -0.4351 -0.0010 -0.0127

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