GENERAL INFO

Title: 000241518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN2
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: -955.288124999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7599 -1.4102 -1.2381 5.1165

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8656 -76.7255 -84.8256 -0.4966 -7.6155 -1.9548

JOB |

Energies

Energy Value Units
SCF Done: -955.288115469 Eh
Zero-point correction 0.166942 Eh
Thermal correction to Energy 0.178048 Eh
Thermal correction to Enthalpy 0.178993 Eh
Thermal correction to Gibbs Free Energy 0.128810 Eh
Sum of electronic and zero-point Energies -955.121173 Eh
Sum of electronic and thermal Energies -955.110067 Eh
Sum of electronic and thermal Enthalpies -955.109123 Eh
Sum of electronic and thermal Free Energies -955.159305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9153 1.0813 0.9217 5.1165

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8215 -76.6967 -83.6778 -0.1816 7.1039 -1.3528

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