GENERAL INFO

Title: 000252987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClN4O
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: -1371.64296264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8541 3.0433 -0.9981 5.8155

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2982 -141.5166 -131.6049 1.8115 -0.7951 7.1203

JOB |

Energies

Energy Value Units
SCF Done: -1371.64296625 Eh
Zero-point correction 0.279757 Eh
Thermal correction to Energy 0.299570 Eh
Thermal correction to Enthalpy 0.300514 Eh
Thermal correction to Gibbs Free Energy 0.230425 Eh
Sum of electronic and zero-point Energies -1371.363209 Eh
Sum of electronic and thermal Energies -1371.343396 Eh
Sum of electronic and thermal Enthalpies -1371.342452 Eh
Sum of electronic and thermal Free Energies -1371.412541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8592 2.6081 1.8443 5.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8151 -135.2125 -136.8728 -0.7169 -2.0994 -8.3296

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