GENERAL INFO

Title: 000263564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClN2
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: -1070.67757732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2096 2.8383 0.0042 3.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2964 -87.8029 -107.7436 -9.6125 -0.0806 0.0199

JOB |

Energies

Energy Value Units
SCF Done: -1070.67757792 Eh
Zero-point correction 0.207699 Eh
Thermal correction to Energy 0.221410 Eh
Thermal correction to Enthalpy 0.222354 Eh
Thermal correction to Gibbs Free Energy 0.168021 Eh
Sum of electronic and zero-point Energies -1070.469879 Eh
Sum of electronic and thermal Energies -1070.456168 Eh
Sum of electronic and thermal Enthalpies -1070.455224 Eh
Sum of electronic and thermal Free Energies -1070.509557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4087 2.6707 -0.0033 3.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1647 -85.6943 -107.7433 9.7395 -0.0757 -0.0190

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