GENERAL INFO

Title: 000234275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136050
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: -939.261675651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8123 -0.0152 0.0035 0.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7020 -85.7606 -86.2483 -2.2150 -0.1881 0.0307

JOB |

Energies

Energy Value Units
SCF Done: -939.261660928 Eh
Zero-point correction 0.177308 Eh
Thermal correction to Energy 0.189097 Eh
Thermal correction to Enthalpy 0.190041 Eh
Thermal correction to Gibbs Free Energy 0.139060 Eh
Sum of electronic and zero-point Energies -939.084353 Eh
Sum of electronic and thermal Energies -939.072564 Eh
Sum of electronic and thermal Enthalpies -939.071620 Eh
Sum of electronic and thermal Free Energies -939.122601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8116 0.0359 -0.0002 0.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4942 -85.8815 -86.2501 -1.9561 0.0019 -0.0003

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