GENERAL INFO

Title: 000287750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClN3O
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: -1316.38316149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8217 -6.2145 0.9619 6.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7001 -118.5760 -133.5176 -0.6938 -1.7540 1.2219

JOB |

Energies

Energy Value Units
SCF Done: -1316.38314198 Eh
Zero-point correction 0.263498 Eh
Thermal correction to Energy 0.282936 Eh
Thermal correction to Enthalpy 0.283881 Eh
Thermal correction to Gibbs Free Energy 0.211004 Eh
Sum of electronic and zero-point Energies -1316.119644 Eh
Sum of electronic and thermal Energies -1316.100206 Eh
Sum of electronic and thermal Enthalpies -1316.099261 Eh
Sum of electronic and thermal Free Energies -1316.172138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5351 6.3926 -0.4659 6.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6559 -116.8327 -133.2419 -0.4590 1.4950 2.4123

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