GENERAL INFO

Title: 000211776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClN3
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: -1125.92283101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2266 -0.7842 0.0012 0.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7026 -107.7292 -98.9865 11.4076 2.7704 2.3074

JOB |

Energies

Energy Value Units
SCF Done: -1125.92282133 Eh
Zero-point correction 0.221742 Eh
Thermal correction to Energy 0.237259 Eh
Thermal correction to Enthalpy 0.238204 Eh
Thermal correction to Gibbs Free Energy 0.177225 Eh
Sum of electronic and zero-point Energies -1125.701080 Eh
Sum of electronic and thermal Energies -1125.685562 Eh
Sum of electronic and thermal Enthalpies -1125.684618 Eh
Sum of electronic and thermal Free Energies -1125.745597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2174 0.3848 -0.6860 0.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8414 -102.4888 -104.1399 2.5400 -11.3712 4.3088

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