GENERAL INFO

Title: 000216795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126080
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: -1070.61370213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5701 -0.5693 0.0846 6.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8315 -84.0101 -107.1065 -5.8220 0.3717 0.5942

JOB |

Energies

Energy Value Units
SCF Done: -1070.61370414 Eh
Zero-point correction 0.206335 Eh
Thermal correction to Energy 0.220102 Eh
Thermal correction to Enthalpy 0.221046 Eh
Thermal correction to Gibbs Free Energy 0.164192 Eh
Sum of electronic and zero-point Energies -1070.407369 Eh
Sum of electronic and thermal Energies -1070.393602 Eh
Sum of electronic and thermal Enthalpies -1070.392658 Eh
Sum of electronic and thermal Free Energies -1070.449512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5685 0.5881 0.0761 6.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6288 -84.0180 -107.1222 -5.7033 -0.4190 -0.2729

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