GENERAL INFO

Title: 000219134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClN
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: -939.250305365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0078 -1.2343 0.0003 1.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4196 -85.5523 -86.2864 2.3197 0.0014 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -939.250288732 Eh
Zero-point correction 0.178144 Eh
Thermal correction to Energy 0.189406 Eh
Thermal correction to Enthalpy 0.190350 Eh
Thermal correction to Gibbs Free Energy 0.140998 Eh
Sum of electronic and zero-point Energies -939.072145 Eh
Sum of electronic and thermal Energies -939.060883 Eh
Sum of electronic and thermal Enthalpies -939.059939 Eh
Sum of electronic and thermal Free Energies -939.109291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2093 1.2164 0.0001 1.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8521 -84.8504 -86.2867 5.4902 -0.0004 0.0002

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