GENERAL INFO

Title: 000002014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 1 N 4 O 1
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: -1294.44159366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0204 -1.3949 -0.0133 2.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5804 -103.3184 -131.8973 -31.1890 0.0757 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1294.44159835 Eh
Zero-point correction 0.249496 Eh
Thermal correction to Energy 0.266941 Eh
Thermal correction to Enthalpy 0.267885 Eh
Thermal correction to Gibbs Free Energy 0.202262 Eh
Sum of electronic and zero-point Energies -1294.192103 Eh
Sum of electronic and thermal Energies -1294.174658 Eh
Sum of electronic and thermal Enthalpies -1294.173714 Eh
Sum of electronic and thermal Free Energies -1294.239336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0313 1.3789 0.0133 2.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3783 -102.6302 -131.8974 30.2342 -0.0814 -0.0010

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