GENERAL INFO

Title: 000211046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15ClN2
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: -1073.02693103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9126 -0.3832 0.8311 5.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2887 -89.4163 -106.8295 -3.2902 2.7774 -0.4337

JOB |

Energies

Energy Value Units
SCF Done: -1073.02693574 Eh
Zero-point correction 0.251758 Eh
Thermal correction to Energy 0.266505 Eh
Thermal correction to Enthalpy 0.267449 Eh
Thermal correction to Gibbs Free Energy 0.210102 Eh
Sum of electronic and zero-point Energies -1072.775178 Eh
Sum of electronic and thermal Energies -1072.760431 Eh
Sum of electronic and thermal Enthalpies -1072.759486 Eh
Sum of electronic and thermal Free Energies -1072.816833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9074 -0.3869 0.8656 5.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3416 -89.4360 -106.8323 -3.2499 2.8623 -0.2740

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