GENERAL INFO

Title: 000286815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16ClN3
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: -1356.61154977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0056 -4.8356 1.3451 5.4050

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5852 -117.9730 -140.6432 -9.7483 5.2274 -2.4827

JOB |

Energies

Energy Value Units
SCF Done: -1356.61147790 Eh
Zero-point correction 0.301261 Eh
Thermal correction to Energy 0.320964 Eh
Thermal correction to Enthalpy 0.321908 Eh
Thermal correction to Gibbs Free Energy 0.249413 Eh
Sum of electronic and zero-point Energies -1356.310217 Eh
Sum of electronic and thermal Energies -1356.290514 Eh
Sum of electronic and thermal Enthalpies -1356.289570 Eh
Sum of electronic and thermal Free Energies -1356.362065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8388 4.3744 1.4224 5.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1995 -115.4677 -141.2120 -0.0076 -4.9723 3.0576

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