GENERAL INFO

Title: 000035076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 1 N 6
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: -1253.77800112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9625 -0.4888 0.0400 3.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8074 -95.6219 -124.3241 4.3285 0.1645 -1.1969

JOB |

Energies

Energy Value Units
SCF Done: -1253.77801357 Eh
Zero-point correction 0.266842 Eh
Thermal correction to Energy 0.285091 Eh
Thermal correction to Enthalpy 0.286035 Eh
Thermal correction to Gibbs Free Energy 0.219280 Eh
Sum of electronic and zero-point Energies -1253.511172 Eh
Sum of electronic and thermal Energies -1253.492923 Eh
Sum of electronic and thermal Enthalpies -1253.491979 Eh
Sum of electronic and thermal Free Energies -1253.558734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9485 -0.5925 0.0293 3.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0381 -95.6935 -124.3475 4.2854 0.0415 -0.9134

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