GENERAL INFO

Title: 000291516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181808
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: -939.268133285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5612 -4.1672 -0.0051 4.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3680 -76.8612 -89.3009 2.7203 0.0116 0.0163

JOB |

Energies

Energy Value Units
SCF Done: -939.268077255 Eh
Zero-point correction 0.179099 Eh
Thermal correction to Energy 0.190681 Eh
Thermal correction to Enthalpy 0.191625 Eh
Thermal correction to Gibbs Free Energy 0.141953 Eh
Sum of electronic and zero-point Energies -939.088978 Eh
Sum of electronic and thermal Energies -939.077396 Eh
Sum of electronic and thermal Enthalpies -939.076452 Eh
Sum of electronic and thermal Free Energies -939.126124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1072 -3.1851 0.0039 4.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3935 -75.7271 -89.2989 0.2537 0.0184 -0.0068

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