GENERAL INFO

Title: 000227609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13ClN2
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: -1185.98829173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1029 3.1111 1.2319 3.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8379 -114.8571 -114.4512 1.2726 -1.7385 -0.4245

JOB |

Energies

Energy Value Units
SCF Done: -1185.98830000 Eh
Zero-point correction 0.247116 Eh
Thermal correction to Energy 0.261841 Eh
Thermal correction to Enthalpy 0.262786 Eh
Thermal correction to Gibbs Free Energy 0.203933 Eh
Sum of electronic and zero-point Energies -1185.741184 Eh
Sum of electronic and thermal Energies -1185.726459 Eh
Sum of electronic and thermal Enthalpies -1185.725514 Eh
Sum of electronic and thermal Free Energies -1185.784367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2175 -2.8536 -1.6706 3.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4451 -113.6423 -114.7555 -1.1723 2.1343 -0.4890

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