GENERAL INFO

Title: 000023001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 Cl 1 N 5 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: -1312.84956740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9118 -3.6096 0.7971 3.8074

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6498 -118.4160 -122.0930 5.7064 -3.4754 2.4809

JOB |

Energies

Energy Value Units
SCF Done: -1312.84955043 Eh
Zero-point correction 0.280728 Eh
Thermal correction to Energy 0.300756 Eh
Thermal correction to Enthalpy 0.301700 Eh
Thermal correction to Gibbs Free Energy 0.228068 Eh
Sum of electronic and zero-point Energies -1312.568822 Eh
Sum of electronic and thermal Energies -1312.548794 Eh
Sum of electronic and thermal Enthalpies -1312.547850 Eh
Sum of electronic and thermal Free Energies -1312.621483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9665 3.5688 -0.9086 3.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9297 -118.5448 -121.9636 -6.0746 3.9466 1.8876

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